
  Mrv0541 02241205062D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1226

> <DATABASE_NAME>
t3db

> <SMILES>
O=CO[Cu]OC=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O2.Cu/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=HFDWIMBEIXDNQS-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.24070404699826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
152.924909631

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2CuO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(formyloxy)cuprio formate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.0661999999999998

> <ALOGPS_LOGS>
0.25

> <JCHEM_MASS>
153.581

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.233355790121648

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
14.451200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cupric formate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1226

> <NAME>
Copper formate

> <CAS>
544-19-4

> <SYNONYMS>
Copper formic acid; Cupric diformate; Cupric formate; Formic acid copper(2+) salt; Formic acid, copper(2+) salt; Tubercuprose

> <TYPES>
Inorganic Compound; Organic Compound; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1228

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C(=O)O[Cu]OCC(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O3.C3H6O3.Cu/c4-1-3(6)2-5;1-2(4)3(5)6;/h1,3,6H,2H2;2,4H,1H3,(H,5,6);/q-1;;+2/p-1

> <INCHI_KEY>
InChIKey=SNMSNCQXWYNVQP-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.509084018303753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.977339131

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10CuO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxy-3-oxopropoxy)cuprio 2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.3511999999999995

> <ALOGPS_LOGS>
0.06

> <JCHEM_MASS>
241.686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.276237572850789

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.659017235346312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6521718363523865

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
36.1559

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxy-3-oxopropoxy)cuprio 2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1228

> <NAME>
Copper lactate

> <CAS>
814-81-3

> <SYNONYMS>
Copper lactic acid; Cupric lactate; Lactic acid, copper(2+) salt (2:1)

> <TYPES>
Organic Compound; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

 15 14  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1229

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)\C=C(\C)O[Cu]O\C(C)=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O2.Cu/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b4-3+;4-3-;

> <INCHI_KEY>
InChIKey=QYJPSWYYEKYVEJ-OHSCNOFNSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.45644403263839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
261.018810015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14CuO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.045399999999999996

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
261.762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.738200537262987

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.13614049234866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.622114548650297

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
54.84980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1229

> <NAME>
Copper acetylacetonate

> <CAS>
13395-16-9

> <SYNONYMS>
Bis(2,4-pentanedionato)copper; Bis(acetylacetonato)copper; Copper (Z)-4-oxopent-2-en-2-olate; Copper acetylacetonic acid; Copper bis(2,4-pentanedionate); Copper bis(acetylacetonate); Copper diacetylacetonate; Copper(II) 2,4-pentanedionate; Copper(II) acetylacetonate; Cupric acetylacetonate

> <TYPES>
Organic Compound; Copper Compound; Ester; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1231

> <DATABASE_NAME>
t3db

> <SMILES>
NCCN[Cu]NCCN

> <INCHI_IDENTIFIER>
InChI=1S/2C2H7N2.Cu/c2*3-1-2-4;/h2*3H,1-2,4H2;/q2*-1;+2

> <INCHI_KEY>
InChIKey=DWNDOWPLWVPZOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.968532695395938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
181.051447547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H14CuN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)({[(2-aminoethyl)amino]cuprio})amine

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.5158

> <ALOGPS_LOGS>
0.59

> <JCHEM_MASS>
181.727

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.72017404849691

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
55.122800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethyl)({[(2-aminoethyl)amino]cuprio})amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1231

> <NAME>
Cupriethylenediamine

> <CAS>
13426-91-0

> <SYNONYMS>
Bis(1,2-ethanediamine-N,N')copper(2+); Bis(ethane-1,2-diamine)copper(2+); Bis(ethane-1,2-diamine)copper(II); Bis(ethylenediamine)copper(2+); Copper ethylenediamine complex; Copper(2+), bis(ethylenediamine)-, ion; Copper-ethylenediamine complex; Cupriethylene diamine; Cupriethylenediamine, bis(ethylenediamine)-, ion; Cupriethylenediamine, solution

> <TYPES>
Organic Compound; Amine; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1238

> <DATABASE_NAME>
t3db

> <SMILES>
C[Sn](Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/CH3.3ClH.Sn/h1H3;3*1H;/q;;;;+3/p-3

> <INCHI_KEY>
InChIKey=YFRLQYJXUZRYDN-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.069151400595487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.832229788

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH3Cl3Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloro(methyl)stannane

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
-0.43480000000000024

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
240.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stannane, trichloromethyl-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1238

> <NAME>
Monomethyltin trichloride

> <CAS>
993-16-8

> <SYNONYMS>
Methyltin trichloride; Methyltrichlorostannane; Methyltrichlorotin; Trichloro(methyl)stannane; Trichloromethylstannane; Trichloromethyltin

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1239

> <DATABASE_NAME>
t3db

> <SMILES>
C[Sn](C)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/2CH3.2ClH.Sn/h2*1H3;2*1H;/q;;;;+2/p-2

> <INCHI_KEY>
InChIKey=PKKGKUDPKRTKLJ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89835521485442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
219.886852177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6Cl2Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichlorodimethylstannane

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
-0.5776000000000003

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
219.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.164

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyltin dichloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1239

> <NAME>
Dimethyltin dichloride

> <CAS>
753-73-1

> <SYNONYMS>
Dichloro(dimethyl)stannane; Dichlorodimethylstannane; Dichlorodimethyltin; Dimethyldichlorostannane; Dimethyldichlorotin; Dimethyltindichloride

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1240

> <DATABASE_NAME>
t3db

> <SMILES>
C[Sn](C)(C)Cl

> <INCHI_IDENTIFIER>
InChI=1S/3CH3.ClH.Sn/h3*1H3;1H;/q;;;;+1/p-1

> <INCHI_KEY>
InChIKey=KWTSZCJMWHGPOS-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.72807805092917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.941474566

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9ClSn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorotrimethylstannane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.0127999999999995

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
199.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.476599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyltin chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1240

> <NAME>
Trimethyltin chloride

> <CAS>
1066-45-1

> <SYNONYMS>
Chloro(trimethyl)stannane; Chlorotrimethylstannane; Chlorotrimethyltin; Rimethyltin monochloride; Stannylium, trimethyl-, chloride; Tin(+), trimethyl-, chloride; Tin(1+), trimethyl-, chloride; Trimethylchlorostannane; Trimethylchlorotin; Trimethylstannyl chloride; Trimethyltin monochloride

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1241

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H9.3ClH.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;3*1H;/q;;;;+3/p-3

> <INCHI_KEY>
InChIKey=YMLFYGFCXGNERH-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.93442326807736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
281.87917998

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9Cl3Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyltrichlorostannane

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
0.7422

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
282.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.7316

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl trichloro tin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1241

> <NAME>
Monobutyltin trichloride

> <CAS>
1118-46-3

> <SYNONYMS>
Butyl tin trichloride; Butyl(trichloro)stannane; Butylstannium trichloride; Butyltin trichloride; Butyltrichlorostannane; Butyltrichlorotin; Mono-n-butyltin trichloride; Monotributyltin trichloride; Stannane, butyltrichloro; Tin, n-butyl-, trichloride; Trichlorobutylstannane; Trichlorobutyltin

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09031417302D          

 12 12  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D0115

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1

> <INCHI_KEY>
InChIKey=JLYXXMFPNIAWKQ-SHFUYGGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.255574076250575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.860066434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
290.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hexachlorocyclohexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0115

> <NAME>
alpha-Hexachlorocyclohexane

> <CAS>
319-84-6

> <SYNONYMS>
(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; 1alpha,2alpha,3beta,4alpha,5beta,6beta-Hexachlorocyclohexane; a-1,2,3,4,5,6-Hexachlorcyclohexane; a-1,2,3,4,5,6-Hexachlorocyclohexane; a-benzene hexachloride; a-hexachloran; a-hexachlorane; a-hexachlorcyclohexane; a-Hexachlorocyclohexane; a-hexachlorocyclohexane; alpha-1,2,3,4,5,6-Hexachlorocyclohexane; Alpha-benzene hexachloride; Alpha-benzenehexachloride; alpha-HCH; Alpha-hexachloran; Alpha-hexachlorane; Alpha-hexachlorocyclohexane; Alpha-hexachlorocyclohexanes; Alpha-lindane; Am eisenatod; Ameisenatod; Ameisentod; Aparasin; Aphtiria; Aphtitria; Aplidal; Arbitex; Arcotal S; Benhexachlor; Benhexol; Benzanex; Benzene hexachloride; Benzene hexachloride, all isomers; Benzene hexachloride-a-isomer; Benzene hexachloride-alpha-isomer; Benzene hexachloride-gamma isomer; Benzene hexachloride-gamma-isomer; Benzene-1,2,3,4,5,6-hexachloride ((Ambiguous); Benzene-cis-hexachloride; Benzene-trans-hexachloride; Benzenehexachloride, mixed isomers; Benzenehexachloride-alpha-isomer; Benzex; beta-1,2,3,4,5,6-Hexachlorocyclohexane; Beta-benzene hexachloride; Beta-hexac hlorocyclohexane; Beta-hexachloran; Beta-hexachlorobenzene; Beta-hexachlorocyclohexane; Beta-hexachlorocyclohexanes; Beta-isomer; Beta-lindane; Bexol; Celanex; Chloresene; Codechine; Cyclohexane, 1,2,3,4,5,6-hexachloro-, a-isomer; Delitex; delta-1,2,3,4,5,6-Hexachlorocyclohexane; Delta-benzene hexachloride; Delta-benzenehexachloride; Delta-hexachlorocyclohexane; Delta-lindane; Detmol extract; Devoran; Entomoxan; Epsilon HCH; Epsilon-benzenehexachloride; Epsilon-HCH; Epsilon-hexachlorocyclohexane; Eso derm; Esoderm; Exagama; Forlin; Forst-nexen; Gallogama; Gamacarbatox; Gamaphex; Gamene; Gamiso; Gamma benzene hexachloride; Gamma hexachlor; Gamma hexachlorocyclohexane; gamma-1,2,3,4,5,6-Hexachlorocyclohexane; Gamma-benzene hexachloride; Gamma-benzenehexachloride; Gamma-benzohexachloride; Gamma-hexachlorane; Gamma-hexachlorobenzene; Gamma-hexachlorocyclohexane; Gamma-linda ne; Gamma-lindane; Gammahexa; Gammahexane; Gammalin; Gammaterr; Gammex; Gammexane; Gammopaz; Gamtox; Geobilan; Gexane; Gyben; Heclotox; Hecoltox; Hexablanc; Hexachlor; Hexachloran; Hexachlorane; Hexachloride, benzene; Hexachloride, gamma-benzene; Hexachlorocyclohexane; Hexachlorocyclohexane, gamma isomer; Hexachlorocyclohexane, gamma-isomer; Hexachlorocyclohexane-alpha; Hexachlorocyclohexane-beta; Hexachlorocyclohexanes; Hexachlorzyklohexan; Hexamul; Hexapoudre; Hexatox; Hexaverm; Hexcidum; Hexicide; Hexyclan; Hilbeec h; Hilbeech; Hortex; Inexit; Insecticide, BHC; Isatox; Isot ox; Isotox; Jacutin; Kokotine; Kwell; Kwell-r; Lasochron; Lendine; Lentox; Lidenal; Lindafor; Lindagam; Lindagrain; Lindagranox; Lindalo; Lindam ul; Lindamul; Lindaterra; Lindatox; Lindex; Lindosep; Lintox; Linvur; Lorexane; Mglawik l; Mszycol; Neo-scabicidol; Nexen FB; Nexen-FB; Nexi t-stark; Nexit; Nexit-stark; Nexol-e; Nicochloran; Novigam; Novigan; Omnitox; Ovadziak; Owadziak; Pedraczak; Pflanzol; PMS lindane; PMS-lindane; Scabecid; Scabene; Scabisan; Silvanol; Tetocid; Viton; α-Hexachlorocyclohexane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Sn  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   5   3
M  END
> <DATABASE_ID>
T3D1245

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn+3]

> <INCHI_IDENTIFIER>
InChI=1S/C4H9.Sn/c1-3-4-2;/h1,3-4H2,2H3;/q;+3

> <INCHI_KEY>
InChIKey=NPAIMXWXWPJRES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.083063124290348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
176.972621859

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C4H9Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylstannanetris(ylium)

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
0.8429000000000001

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
175.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.471899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylstannanetris(ylium)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1245

> <NAME>
Monobutyltin

> <CAS>
78763-54-9

> <SYNONYMS>
Butyltin

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1246

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[SnH2]CCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;

> <INCHI_KEY>
InChIKey=WCRDXYSYPCEIAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.707164993184627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.058697211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H20Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibutylstannane

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.8338000000000008

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
234.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.5438

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyltin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1246

> <NAME>
Dibutyltin hydride

> <CAS>
1002-53-5

> <SYNONYMS>
DBT; Di-n-butyltin; Dibutylstannane; Dibutyltin; SnBu2H2; [sn(Bu)2H2]

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 17 16  0  0  0  0            999 V2000
    4.1474    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1248

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](CCCC)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;

> <INCHI_KEY>
InChIKey=AFCAKJKUYFLYFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0667915821426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
348.183897723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H36Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrabutylstannane

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
7.9216

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
347.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
77.88759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabutyltin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1248

> <NAME>
Tetrabutyltin

> <CAS>
1461-25-2

> <SYNONYMS>
Tetra-n-butyltin; Tetrabutylstannane; Tin tetrabutyl

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 27 26  0  0  0  0            999 V2000
    1.1566   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.5243    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.5243    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1249

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;

> <INCHI_KEY>
InChIKey=APQHKWPGGHMYKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.75371330235758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
598.221859492

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H54OSn2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tributyl[(tributylstannyl)oxy]stannane

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
8.061

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
596.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.035186628143655

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
119.10559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biomet

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1249

> <NAME>
Bis(tributyltin) oxide

> <CAS>
56-35-9

> <SYNONYMS>
1,1,1,3,3,3-Hexabutyldistannoxane; Bis(tri-n-butyl tin)oxide; Bis(tri-n-butyltin) oxide; Bis(tri-n-butyltin)oxide; Bis(tributyl tin)oxide; Bis(tributyloxide) of tin; Bis(tributylstannium) oxide; Bis(tributylstannyl)oxide; Bis(tributyltin)oxide; Bis[tri-n-butyltin(IV)]oxide; Hexabutyl distannoxane; Hexabutylditin; Oxybis(tributylstannane); Oxybis(tributyltin); Oxybis[tributyltin]; Oxyde de tributyletain; Stannane, tri-n-butyl-, oxide; TBTO; Tin, bis(tributyl)-, oxide; Tri-n-butyltin oxide; Tributyltin oxide; Tributyltin(IV) oxide

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205162D          

  8  7  0  0  0  0            999 V2000
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1250

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Sn](Br)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5.BrH.Sn/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1

> <INCHI_KEY>
InChIKey=KQPIFPBKXYBDGV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.25220749845308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.937909698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15BrSn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bromotriethylstannane

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
2.2352999999999996

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
285.8

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.2379

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethyltin bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1250

> <NAME>
Triethyltin bromide

> <CAS>
2767-54-6

> <SYNONYMS>
Bromotriethylstannane; Tin triethyl bromide; Tin, triethyl-, bromide; Triethyl tin bromide; Triethylstannium bromide

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

 19 21  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Sn  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
T3D1251

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C(C=C1)[Sn+](C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1

> <INCHI_KEY>
InChIKey=XBRCDWHXULVEFB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.4468134533956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
351.019572051

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C18H15Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylstannylium

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.3065999999999995

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
350.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.42290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fentin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1251

> <NAME>
Triphenyltin

> <CAS>
668-34-8

> <SYNONYMS>
SnPh3(+); Triphenylstannylium; [SnPh3](+)

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205162D          

 12 11  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1254

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC[Sn](Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H17.3ClH.Sn/c1-3-5-7-8-6-4-2;;;;/h1,3-8H2,2H3;3*1H;/q;;;;+3/p-3

> <INCHI_KEY>
InChIKey=INTLMJZQCBRQAT-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.271969053251986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.941780236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17Cl3Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trichloro(octyl)stannane

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
2.3274

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
338.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
56.13559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stannane, trichlorooctyl-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1254

> <NAME>
Mono-n-octyltin trichloride

> <CAS>
3091-25-6

> <SYNONYMS>
Mono-N-octyltin trichloride; N-octyltin trichloride; N-octyltrichlorostannane; Octyltin trichloride; Octyltrichlorostannane; Tin, octyl-, trichloride; Trichloro(octyl)stannane; Trichloro-n-octylstannane; Trichlorooctylstannane

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413482D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0116

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H

> <INCHI_KEY>
InChIKey=RELMFMZEBKVZJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
15.26755657327098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.930033217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichlorobenzene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.7853798449999996

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
181.447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.4724

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0116

> <NAME>
1,2,3-Trichlorobenzene

> <CAS>
87-61-6

> <SYNONYMS>
1,2, 3-Trichlorobenzene; 1,2,3-Trichlorbenzol; 1,2,6-Trichlorobenzene; Trichlorbenzene; Vic-trichlorobenzene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Solvent; Pesticide; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

 19 18  0  0  0  0            999 V2000
    8.3969    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451    4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9232    4.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6692    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473    4.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0933    4.2868    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   13.7409    3.5409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4457    5.0328    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8392    3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5174    4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2633    4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9415    4.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6875    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3656    4.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1116    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7897    4.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1255

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C8H17.2ClH.Sn/c2*1-3-5-7-8-6-4-2;;;/h2*1,3-8H2,2H3;2*1H;/q;;;;+2/p-2

> <INCHI_KEY>
InChIKey=SBOSGIJGEHWBKV-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63828771232762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.105953073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H34Cl2Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dichlorodioctylstannane

> <ALOGPS_LOGP>
8.40

> <JCHEM_LOGP>
5.136800000000001

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
416.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
88.55319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-n-octyltin dichloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1255

> <NAME>
Di-n-octyltin dichloride

> <CAS>
3542-36-7

> <SYNONYMS>
Di-N-octyltin dichloride; Di-n-octyltindichloride; Dichloro(dioctyl)stannane; Dichlorodioctylstannane; Dichlorodioctyltin; Dioctylstannium dichloride; Dioctyltin dichloride

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

 25 24  0  0  0  0            999 V2000
   10.6658   11.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   11.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    6.9829    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  RAD  1   9   2
M  END
> <DATABASE_ID>
T3D1256

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC[Sn](CCCCCCCC)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C8H17.Sn/c3*1-3-5-7-8-6-4-2;/h3*1,3-8H2,2H3;

> <INCHI_KEY>
InChIKey=XMHKTINRBAKEDS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40975262438944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
459.301273203

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H51Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trioctylstannyl

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
8.2843

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
458.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
113.62769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trioctylstannyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1256

> <NAME>
Trioctyltin stannane

> <CAS>
869-59-0

> <SYNONYMS>
Trioctylstannane

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205162D          

 26 25  0  0  0  0            999 V2000
    5.5663   12.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   11.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   11.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   10.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    9.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    9.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    8.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    7.1182    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    7.7016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    5.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    5.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    3.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965    2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1257

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC[Sn](Cl)(CCCCCCCC)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C8H17.ClH.Sn/c3*1-3-5-7-8-6-4-2;;/h3*1,3-8H2,2H3;1H;/q;;;;+1/p-1

> <INCHI_KEY>
InChIKey=MCNGJXAXOJDJKO-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73410769931801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
494.27012591

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H51ClSn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorotrioctylstannane

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
9.285

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MASS>
493.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
120.22599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stannane, chlorotrioctyl-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1257

> <NAME>
Tri-n-octyltin chloride

> <CAS>
2587-76-0

> <SYNONYMS>
Chloro(trioctyl)stannane; Chlorotrioctylstannane; Chlorotrioctyltin; Tri-N-octyltin chloride; Trioctyltin chloride

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

 33 32  0  0  0  0            999 V2000
    9.3949   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2172   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5695   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   -1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7441   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663   -2.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187   -3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0933   -4.2868    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   14.4457   -5.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2679   -5.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6202   -5.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4424   -5.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7948   -6.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6170   -6.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9694   -7.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7916   -7.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473   -4.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6692   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9232   -4.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451   -4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210   -3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8392   -3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5174   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2633   -4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9415   -4.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6875   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3656   -4.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1116   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7897   -4.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1258

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/4C8H17.Sn/c4*1-3-5-7-8-6-4-2;/h4*1,3-8H2,2H3;

> <INCHI_KEY>
InChIKey=JTGNPNLBCGBCMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
69.08271085358098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
572.434298747

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H68Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraoctylstannane

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
14.262400000000001

> <ALOGPS_LOGS>
-7.99

> <JCHEM_MASS>
571.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
151.50359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stannane, tetraoctyl-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1258

> <NAME>
Tetra-n-octylstannane

> <CAS>
3590-84-9

> <SYNONYMS>
Tetra-N-octylstannane; Tetra-n-octyltin; Tetraoctylstannane; Tetraoctyltin

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1259

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](=O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C4H9.O.Sn/c2*1-3-4-2;;/h2*1,3-4H2,2H3;;

> <INCHI_KEY>
InChIKey=JGFBRKRYDCGYKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.864631346316727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.037961769

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18OSn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibutylstannanone

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
1.5452000000000008

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
248.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.780702103453329

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.694700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyltin oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1259

> <NAME>
Dibutyltin oxide

> <CAS>
818-08-6

> <SYNONYMS>
Di-n-butyltin oxide; Dibutyl(oxo)stannane; Dibutyloxide of tin; Dibutyloxostannane; Dibutyloxotin; Dibutylstannane oxide; Dibutylstannium oxide; Dibutyltin(IV) oxide; Tin, dibutyl-, oxide

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

  9  8  0  0  0  0            999 V2000
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1261

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Sn](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/4C2H5.Sn/c4*1-2;/h4*1H2,2H3;

> <INCHI_KEY>
InChIKey=RWWNQEOPUOCKGR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90149959975502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.058697211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H20Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetraethylstannane

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.462

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
234.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.3876

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraethyltin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1261

> <NAME>
Tetraethyltin

> <CAS>
597-64-8

> <SYNONYMS>
Tetraethyl tin; Tetraethylstannane

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1262

> <DATABASE_NAME>
t3db

> <SMILES>
C[Sn](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/4CH3.Sn/h4*1H3;

> <INCHI_KEY>
InChIKey=VXKWYPOMXBVZSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.560373233104354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.996096955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethylstannane

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
3.522

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
178.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.1964

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethyltin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1262

> <NAME>
Tetramethyltin

> <CAS>
594-27-4

> <SYNONYMS>
(CH3)4sn; SnMe4; Tetramethyl tin; Tetramethylstannane; Tin tetramethyl; [SnMe4]

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

 41 40  0  0  0  0            999 V2000
   27.7181    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1347    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3483   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378    0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7545   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9576   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3742   -0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9940   -0.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1971   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836    0.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6137   -1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8168   -1.1398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2335   -1.7232    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   19.6501   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6501   -2.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8532   -2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2699   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4834   -3.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4730   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5094   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7125   -3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1291   -3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7488   -4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8168   -2.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6137   -2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1971   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836   -3.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9940   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3742   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9576   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7545   -3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3378   -3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1347   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3483   -2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7181   -4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1280

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCOC(=O)CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3

> <INCHI_KEY>
InChIKey=NIXLJQORAUOBAU-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.60610996071918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
744.257398293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H60O6S3Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylheptyl 2-{[methylbis({2-[(6-methylheptyl)oxy]-2-oxoethyl}sulfanyl)stannyl]sulfanyl}acetate

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
13.6676

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MASS>
743.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.664447353231401

> <JCHEM_POLAR_SURFACE_AREA>
78.90000000000002

> <JCHEM_REFRACTIVITY>
175.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylheptyl 2-{[methylbis({2-[(6-methylheptyl)oxy]-2-oxoethyl}sulfanyl)stannyl]sulfanyl}acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1280

> <NAME>
Monomethyltin tris(isooctyl mercaptoacetate)

> <CAS>
54849-38-6

> <SYNONYMS>
Methyltin-tris(isooctylmercaptoacetate); Monomethyltin tris(isooctyl mercaptoacetic acid)

> <TYPES>
Organic Compound; Tin Compound; Ether; Ester; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205162D          

 17 16  0  0  0  0            999 V2000
    3.5014    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4289    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    3.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1282

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C4H9.2C2H4O2.Sn/c2*1-3-4-2;2*1-2(3)4;/h2*1,3-4H2,2H3;2*1H3,(H,3,4);/q;;;;+2/p-2

> <INCHI_KEY>
InChIKey=JJLKTTCRRLHVGL-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.03036182293844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.069655827

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24O4Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(acetyloxy)dibutylstannyl acetate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
0.5840000000000005

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
351.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.385828775456316

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
62.90480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-n-butyl tin diacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1282

> <NAME>
Dibutyltin diacetate

> <CAS>
1067-33-0

> <SYNONYMS>
Bis(acetato)dibutyltin; Bis(acetyloxy)(dibutyl)stannane; Bis(acetyloxy)dibutylstannane; Di-n-butyldiacetoxytin; Di-n-butyltin diacetate; Diacetoxybutyltin; Diacetoxydibutlyltin; Diacetoxydibutylstannane; Diacetoxydibutyltin; Dibutly tin diacetate; Dibutyl tin diacetate; Dibutyldiacetoxystannane; Dibutylstannium diacetate; Dibutyltin acetate; Dibutyltin di(acetate); Dibutyltin diacetic acid; Tin, dibutyl-, diacetate

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 37 36  0  0  0  0            999 V2000
   14.1355    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    9.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   23.8362    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8362    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0112    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0112   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1283

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C12H24O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2

> <INCHI_KEY>
InChIKey=UKLDJPRMSDWDSL-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
71.04398071310096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
632.382657107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H64O4Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibutyl(dodecanoyloxy)stannyl dodecanoate

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
8.9738

> <ALOGPS_LOGS>
-7.86

> <JCHEM_MASS>
631.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.424490043204705

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
154.9766

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyltin dilaurate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1283

> <NAME>
Dibutyltin dilaurate

> <CAS>
77-58-7

> <SYNONYMS>
Bis(lauroyloxy)di(n-butyl)stannane; Di-n-butylin dilaurate; Di-n-butyltin dilaurate; Dibutylbis(1-oxododecyl)oxy)stannane; Dibutylbis(laurato)tin; Dibutylbis(lauroxy)stannane; Dibutylbis(lauroyloxy)tin; Dibutylstannium dilaurate; Dibutylstannylene dilaurate; Dibutyltin didodecanoate; Dibutyltin dilauric acid; Dibutyltin laurate; Dibutyltin n-dodecanoate; Lauric acid, dibutylstannylene deriv; Lauric acid, dibutylstannylene salt; Lauric acid, dibutyltin deriv; Laustan-b; Stanclere DBTL; Stannane, bis(dodecanoyloxy)di-n-butyl; Tin dibutyl dilaurate

> <TYPES>
Organic Compound; Tin Compound; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 20 22  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1284

> <DATABASE_NAME>
t3db

> <SMILES>
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1

> <INCHI_KEY>
InChIKey=WCMMILVIRZAPLE-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35654379659239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
386.163162281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34OSn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tricyclohexylstannanol

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
4.386199999999999

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
385.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.44491378829687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.791194708998948

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
82.7807

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyhexatin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1284

> <NAME>
Tricyclohexyltin hydroxide

> <CAS>
13121-70-5

> <SYNONYMS>
Cyhexatin; Hydroxytricyclohexylstannane; Plyctran; Tricyclohexylhydroxystannane; Tricyclohexylhydroxytin; Tricyclohexylstannanol; Tricyclohexylstannium hydroxide; Tricyclohexylzinnhydroxid

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 24 27  0  0  0  0            999 V2000
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1285

> <DATABASE_NAME>
t3db

> <SMILES>
C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1

> <INCHI_KEY>
InChIKey=ONHBDDJJTDTLIR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14750325841409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
437.185294706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H35N3Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(tricyclohexylstannyl)-1H-1,2,4-triazole

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
4.281699999999999

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
436.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.185496835752727

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
108.6549

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azocyclotin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1285

> <NAME>
Azocyclotin

> <CAS>
41083-11-8

> <SYNONYMS>
(1H-1,2,4-triazol-1-yl)tricyclohexylstannane; (1H-1,2,4-Triazolyl)tricyclohexylstannane; 1-(Tricyclohexylstannyl)-1H-1,2,4-triazole; Clermait; Peropal; Tri(cyclohexyl)-1H-1,2,4-triazol-1-yltin; Tricyclotin

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416312D          

 63 60  0  0  0  0            999 V2000
    0.0000    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6036    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -6.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6036   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -6.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -6.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4930   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786   -4.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -8.1675    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -8.1675    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 31  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
 40 39  1  0  0  0  0
 45 44  2  0  0  0  0
 46 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 46  2  0  0  0  0
 49 47  2  0  0  0  0
 49 48  1  0  0  0  0
 50 41  1  0  0  0  0
 50 42  1  0  0  0  0
 50 43  1  0  0  0  0
 50 49  1  0  0  0  0
 55 54  2  0  0  0  0
 56 54  1  0  0  0  0
 57 55  1  0  0  0  0
 58 56  2  0  0  0  0
 59 57  2  0  0  0  0
 59 58  1  0  0  0  0
 60 51  1  0  0  0  0
 60 52  1  0  0  0  0
 60 53  1  0  0  0  0
 60 59  1  0  0  0  0
M  RAD  6   1   2  11   2  21   2  31   2  41   2  51   2
M  END
> <DATABASE_ID>
T3D1286

> <DATABASE_NAME>
t3db

> <SMILES>
O.[Sn].[Sn].[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1.[CH2]C(C)(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/6C10H13.H2O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;1H2;;

> <INCHI_KEY>
InChIKey=LVHRFSXPIDPHTC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
16.3347200433181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1056.425310324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H80OSn2

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.6941

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
1054.7

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.63170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1286

> <NAME>
Hexakis(2-methyl-2-phenylpropyl)distannoxane

> <CAS>
13356-08-6

> <SYNONYMS>
1,1,1,3,3,3-Hexakis(2-methyl-2-phenylpropyl)-Distannoxane; 2-(Methyl-2-phenylpropyl)distannoxane; Bendex; Bis(trineophyltin) oxide; Bis(tris(2-methyl-2-phenylpropyl)tin) oxide; Bis(tris(2-methyl-2-phenylpropyl)tin)oxide; Bis(tris(beta,beta-dimethylphenethyl)tin)oxide; Bis[tris(2-methyl-2-phenylpropyl)tin] oxide; Bis[tris(2-methyl-2-phenylpropyl)tin]oxide; Bis[tris-(2-methyl-2-phenylpropyl)tin] oxide; Di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide; Fenbutatin oxide; Fenbutatin oxide, BSI; Fenbutatin-oxide; Fenbutatin-oxyde; Fenylbutatin oxide; Fenylbutylstannium oxide; Hexakis; Hexakis (2-methyl-2-phenylpropyl)-distannoxane; Hexakis(2-methyl-2-phenylpropyl)-Distannoxane; Hexakis(beta,beta-dimethylphenethyl)-Distannoxane; Hexakis(beta,beta-dimethylphenethyl)distannoxane; Hexaneophyldistannoxane; Neostanox; Osdaran; Torque; Vendex

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205162D          

 19 18  0  0  0  0            999 V2000
    4.1474    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1287

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](CCCC)(CCCC)OC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2.3C4H9.Sn/c1-3(2)4(5)6;3*1-3-4-2;/h1H2,2H3,(H,5,6);3*1,3-4H2,2H3;/q;;;;+1/p-1

> <INCHI_KEY>
InChIKey=LPUCKLOWOWADAC-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27222276341844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
376.142426839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H32O2Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributylstannyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.568500000000001

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
375.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.517526865919909

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
79.5986

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-n-butylstannylmethacrylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1287

> <NAME>
Tributyltin methacrylate

> <CAS>
2155-70-6

> <SYNONYMS>
(Methacryloyloxy)tributylstannane; Tributyl((2-methyl-1-oxo-2-propenyl)oxy)stannane; Tributyl(methacryloxy)stannane; Tributyl(methacryloyloxy)stannane; Tributylmethacryloyloxystannane; Tributylstannyl methacrylate; Tributyltin methacrylic acid

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1294

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=[As]C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5As/c1-2-4-6-5-3-1/h1-5H

> <INCHI_KEY>
InChIKey=XRFXFAVKXJREHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.532853757956275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
139.960721577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5As

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsinine

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
2.0871

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
140.0148

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.751

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsabenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1294

> <NAME>
Arsabenzene

> <CAS>
289-31-6

> <SYNONYMS>
Arsenin

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

 20 20  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1295

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)C1=CC=C(C=C1)[As](SCC(O)=O)SCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12AsNO5S2/c13-11(18)7-1-3-8(4-2-7)12(19-5-9(14)15)20-6-10(16)17/h1-4H,5-6H2,(H2,13,18)(H,14,15)(H,16,17)

> <INCHI_KEY>
InChIKey=YBQWEUNEYYXYOI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04134918239198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
376.937285296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12AsNO5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(4-carbamoylphenyl)[(carboxymethyl)sulfanyl]arsanyl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7568999999999999

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
377.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.626983057583944

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.955821468502334

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2804829146742382

> <JCHEM_POLAR_SURFACE_AREA>
117.69000000000003

> <JCHEM_REFRACTIVITY>
73.7023

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsenamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1295

> <NAME>
Arsenamide

> <CAS>
531-72-6

> <SYNONYMS>
4-Carbamylphenyl bis(carboxymethylthio)arsenite; 4-Carbamylphenyl biscarboxymethylthioarsenite; Bis(carboxymethylmercapto)(p-carbamylphenyl)-arsine; Capariside; Caparsolate; Dithioglycolyl p-arsenobenzamide; P-(bis(carboxymethylmercapto)arsino)benzamide; Thiacetarsamide; Thiacetarsamidum; Thioarsenite

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Amide; Ester; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 11271416532D          

  5  5  0  0  0  0            999 V2000
    0.0000    0.6348    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1302

> <DATABASE_NAME>
t3db

> <SMILES>
[AsH]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5As/c1-2-4-5-3-1/h1-5H

> <INCHI_KEY>
InChIKey=NXHAKHHKDBVHPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.439645573844654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
127.960721577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5As

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-arsole

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8919999999999999

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
128.0041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.1074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1302

> <NAME>
Arsole

> <CAS>
287-77-4

> <SYNONYMS>
1H-Arsol; 1H-Arsole; Arsacyclopentadiene; Arsenole

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Ester; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

 22 23  0  0  0  0            999 V2000
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1303

> <DATABASE_NAME>
t3db

> <SMILES>
O[As](O)(=O)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)/b16-15+

> <INCHI_KEY>
InChIKey=ITRMROGJSNWFKO-FOCLMDBBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0099918482485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
429.91272896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12As2N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[2-(4-arsonophenyl)diazen-1-yl]phenyl}arsonic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
2.1121999999999996

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
430.0767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6909200344781383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.088928919727316

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39081209344293744

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
72.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-azobenzenearsonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1303

> <NAME>
p-Azobenzenearsonate

> <CAS>
7334-23-8

> <SYNONYMS>
(4,4'-Azodiphenyl)bisarsonic acid; 4-((4-Arsonophenyl)diazenyl)phenylarsonic acid; ABA; Azobenzenearsonate; Azophenylarsonate; P-ABA; P-Azobenzenearsonate; P-azobenzenearsonate; P-Azobenzenearsonic acid; P-Azophenylarsonate; Para-azobenzenearsonate

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

 12 12  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1304

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)C1=CC=CC=C1[As](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3

> <INCHI_KEY>
InChIKey=HUBWRAMPQVYBRS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.16153259452246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.968393346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16As2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(dimethylarsanyl)phenyl]dimethylarsane

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.6298

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
286.0772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.08700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diArs

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1304

> <NAME>
1,2-Bis(dimethylarsino)benzene

> <CAS>
13246-32-7

> <SYNONYMS>
1,2-phenylenebis(dimethylarsane); 1,2-phenylenebis(dimethylarsine); 2-Phenylene-bis-dimethylarsine; Benzene-1,2-diylbis(dimethylarsane); Diars; O-phenylenebis(dimethylarsine)

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1305

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)[As](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C4H12As2/c1-5(2)6(3)4/h1-4H3

> <INCHI_KEY>
InChIKey=RSKPLCGMBWEANE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867940617477112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
209.937093218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12As2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethyldiarsane

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.3044000000000002

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
209.9813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.1204

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cacodyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1305

> <NAME>
Cacodyl

> <CAS>
471-35-2

> <SYNONYMS>
Alkarsin; Dicacodyl; Tetramethyldiarsenic; Tetramethyldiarsine

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1306

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)O[As](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C4H12As2O/c1-5(2)7-6(3)4/h1-4H3

> <INCHI_KEY>
InChIKey=LOKPKYSOCCPWIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.638458208013583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
225.93200784

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12As2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylarsanyl dimethylarsinite

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.5756

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MASS>
225.9807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894682512690699

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
24.4706

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cacodyl oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1306

> <NAME>
Cacodyl oxide

> <CAS>
503-80-0

> <SYNONYMS>
Arsinous acid, dimethyl-, anhydride; Bis(dimethylarsine) oxide; Dimethylarsine oxide; Dimethylarsinous acid anhydride

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
T3D0123

> <DATABASE_NAME>
t3db

> <SMILES>
C[Hg+]

> <INCHI_IDENTIFIER>
InChI=1S/CH3.Hg/h1H3;/q;+1

> <INCHI_KEY>
InChIKey=DBUXSCUEGJMZAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.194566169635813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.9941007

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
CH3Hg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylmercuryylium

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.48860000000000015

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
215.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
5.5491

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl mercury ion

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0123

> <NAME>
Methylmercury

> <CAS>
22967-92-6

> <SYNONYMS>
CH3Hg(+); CH3Hg+; Methyl mercury; Methyl mercury ion; Methylmercury II; Methylmercury ion; Methylmercury ion(1+); Methylmercury(1+); Methylmercury(II); Methylmercury(II) cation; Monomethylmercury cation; [HgCH3](+); [HgMe](+)

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Synthetic Compound; Waste Product

$$$$

  Mrv0541 02241204352D          

 14 15  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1307

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[As](C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10AsCl/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
InChIKey=YHHKGKCOLGRKKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.32859349281989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
263.968699444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10AsCl

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chlorodiphenylarsane

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.338900000000001

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
264.582

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.08490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylchloroarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1307

> <NAME>
Diphenylchlorarsine

> <CAS>
712-48-1

> <SYNONYMS>
Arsine, chlorodiphenyl; Diphenyl chloroarsine; Diphenylarsenic chloride; Diphenylarsinous chloride

> <TYPES>
Arsenic Compound; Organic Compound; Organochloride; Aromatic Hydrocarbon; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

  5  4  0  0  0  0            999 V2000
    0.8252    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.7147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1309

> <DATABASE_NAME>
t3db

> <SMILES>
CC[As](Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5AsCl2/c1-2-3(4)5/h2H2,1H3

> <INCHI_KEY>
InChIKey=LQSFEOMOHFPNEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.025590332003654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
173.898426991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5AsCl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro(ethyl)arsane

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.7528000000000001

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
174.889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.883899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyldichloroarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1309

> <NAME>
Ethyldichloroarsine

> <CAS>
598-14-1

> <SYNONYMS>
Arsenic dichloroethane; Dichloro(ethyl)arsine; Dichloroethylarsine; Ethylarsonous dichloride; Ethyldichlorarsine

> <TYPES>
Arsenic Compound; Organic Compound; Organochloride; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1310

> <DATABASE_NAME>
t3db

> <SMILES>
Cl\C=C\[As](Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H2AsCl3/c4-2-1-3(5)6/h1-2H/b2-1+

> <INCHI_KEY>
InChIKey=GIKLTQKNOXNBNY-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.408712124591611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
205.843804602

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2AsCl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro[(E)-2-chloroethenyl]arsane

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4988000000000006

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
207.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.5565

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lewisite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1310

> <NAME>
Lewisite

> <CAS>
541-25-3

> <SYNONYMS>
(2-Chloroethenyl)arsonous dichloride; (E)-2-Chloroethenylarsonous dichloride; 1-Chloro-2-di-chloroarsinoethane; 2-Chlorovinyldichloroarsine; b-Chlorovinylbichloroarsine; Beta-chlorovinylbichloroarsine; Beta-chlorovinyldichloroarsine; Chlorovinyl dichloroarsine; Chlorovinylarsine dichloride; Dichloro(2-chlorovinyl)arsine

> <TYPES>
Arsenic Compound; Organic Compound; Organochloride; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1311

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/CH3AsCl2/c1-2(3)4/h1H3

> <INCHI_KEY>
InChIKey=VXRMBBLRHSRVDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.197434486627158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
159.882776927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH3AsCl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro(methyl)arsane

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.3457

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
160.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
18.2183

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldichloroarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1311

> <NAME>
Methyldichloroarsine

> <CAS>
593-89-5

> <SYNONYMS>
Dichloromethylarsine; Methylarsine dichloride; Methylarsonous dichloride; Methyldichlorarsine

> <TYPES>
Arsenic Compound; Organic Compound; Organochloride; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1312

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[As](Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5AsCl2/c8-7(9)6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
InChIKey=UDHDFEGCOJAVRE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.945977431830762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
221.898426991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5AsCl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro(phenyl)arsane

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.2211999999999996

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
222.932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.7469

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyldichloroarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1312

> <NAME>
Phenyldichloroarsine

> <CAS>
696-28-6

> <SYNONYMS>
Dichloro(phenyl)arsine; Phenyl dichlorarsine; Phenyl dichloroarsine; Phenylarsenic dichloride; Phenylarsine dichloride; Phenylarsinedichloride; Phenylarsonous dichloride

> <TYPES>
Arsenic Compound; Organic Compound; Organochloride; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

 16 15  0  0  0  0            999 V2000
   -0.7145    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9039    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1320

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)(=O)O[Fe](O[As](C)(C)=O)O[As](C)(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/3C2H7AsO2.Fe/c3*1-3(2,4)5;/h3*1-2H3,(H,4,5);/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=LZHICUSBBXKVSP-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.857624931185434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
466.810069692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H18As3FeO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[(dimethylarsoryl)oxy]ferrio dimethylarsinate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.8345999999999991

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
466.813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.673501100353277

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
44.053500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(dimethylarsoryl)oxy]ferrio dimethylarsinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1320

> <NAME>
Iron cacodylate

> <CAS>
5968-84-3

> <SYNONYMS>
Cacodilato de hierro; Ferric cacodylate; Ferric dimethylarsinate; Iron cacodylic acid; Iron dimethylarsonate; Iron tris(dimethylarsinate); Iron(III) cacodylate

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

 29 34  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    2.6756    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    3.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    4.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 29  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1321

> <DATABASE_NAME>
t3db

> <SMILES>
O([As]1C2=CC=CC=C2OC2=CC=CC=C12)[As]1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H16As2O3/c1-5-13-21-17(9-1)25(18-10-2-6-14-22(18)27-21)29-26-19-11-3-7-15-23(19)28-24-16-8-4-12-20(24)26/h1-16H

> <INCHI_KEY>
InChIKey=VCRZAKVGPJFABU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93346590762594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
501.953137212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H16As2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(10H-phenoxarsinin-10-yloxy)-10H-phenoxarsinine

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
6.444799999999999

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MASS>
502.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.087579641787374

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
103.61300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,10'-oxydiphenoxarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1321

> <NAME>
Phenarsazine oxide

> <CAS>
58-36-6

> <SYNONYMS>
10,10'-Bis(phenoxyarsinyl) oxide; 10,10'-Oxidiphenoxarsine; 10,10'-Oxybis-10H-phenoxarsine; 10,10'-Oxybisphenoxarsine; 10,10'-Oxybisphenoxy-arsine; 10,10'-Oxydiphenoxarsine; 10-10' Oxybisphenoxyarsine; 2'-Adenylic acid; AMP 2'-phosphate; Bis(10-phenoxarsinyl)oxide; Bis(10-phenoxarsyl) oxide; Bis(10-phenoxyarsinyl) oxide; Bis(phenoxarsin-10-yl) ether; Diphenoxarsin-10-yl oxide; Phenoxaksine oxide; Phenoxarsine oxide; Vinadine; Vinyzene

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Ether; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

  9  8  0  0  0  0            999 V2000
    1.0902    1.4973    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    1.4973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    1.4973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1322

> <DATABASE_NAME>
t3db

> <SMILES>
O=[Cl](=O)O[Pb]O[Cl](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2ClHO3.Pb/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=NGXWSRYOFVTCCT-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.03288945446862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.883828996

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Cl2O6Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(chloryloxy)plumbyl chlorate

> <JCHEM_LOGP>
0.43579999999999997

> <JCHEM_MASS>
374.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
20.7446

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(chloryloxy)plumbyl chlorate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1322

> <NAME>
Lead chlorate

> <CAS>
10294-47-0

> <SYNONYMS>
Lead(II) chlorate; Pb(ClO3)2

> <TYPES>
Inorganic Compound; Lead Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

  7  7  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1323

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1O[Pb]OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4.Pb/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2

> <INCHI_KEY>
InChIKey=FCHAMWMIYDDXFS-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.42228861419296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
295.956294338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2O4Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dioxa-2-plumbacyclopentane-4,5-dione

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
1.4114

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
295.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.695418385600661

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
12.583400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lead oxalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1323

> <NAME>
Lead oxalate

> <CAS>
814-93-7

> <SYNONYMS>
Ethanedioic acid, lead(2+) salt (1:1); Lead oxalic acid

> <TYPES>
Lead Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400452D          

 19 20  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0012

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

> <INCHI_KEY>
InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28078308705396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
351.914688823

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
6.4575023993333325

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MASS>
354.486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.31569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
detox

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0012

> <NAME>
Clofenotane

> <CAS>
50-29-3

> <SYNONYMS>
1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene); 1,1'-(2,2,2-Trichloroethylidene)bis(4-chloro)-Benzene; 1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene)I; 1,1,1-Trichloro-2,2-bis(4,4'-dichlorodiphenyl)ethane; 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)-Ethane; 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)-Ethane; 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)ethane; 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane; 1,1,1-Trichloro-2,2-di(4-chlorophenyl)-ethane; 1,1,1-Trichloro-2-2-bis(4-chlorophenyl)ethane; 1,1,1-Trichlorobis(chlorophenyl)ethane; 1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane; 1,1-Bis(p-Chlorophenyl)-2,2,2-trichIoroethane; 1,1-Bis-(p-chlorophenyl)-2,2,2-trichloroethane; 1-Chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene; 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethane; 2,2,2-Trichloro-1,1-bis(p-chlorophenyl)-Ethane; 2,2,2-Trichlorobis(4-chlorophenyl)ethane; 2,2-Bis(p-chlorophenyl)-1,1,1-trichloroethane; Bis(p-chlorophenyl)-2,2,2-trichloroethane; Chlofenotan; Chlorophenothane; Chlorphenotane; DDT; Dicophane, BAN; Diphenyltrichloroethane; p,p'-DDT, BSI; Zeidane; Zerdane; Zithiol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205382D          

 15 12  0  0  0  0            999 V2000
    0.0000   -0.2750    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2750    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3375    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1331

> <DATABASE_NAME>
t3db

> <SMILES>
O[Pb]O.O[Pb]O.CC(=O)O[Pb]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6

> <INCHI_KEY>
InChIKey=VLOJXAQYHIVPFI-UHFFFAOYSA-H

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.443164750455765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
809.967474846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O8Pb3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)plumbyl acetate; bis(plumbanediol)

> <JCHEM_LOGP>
-0.08340000000000006

> <JCHEM_MASS>
807.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lead acetate (II), trihydrate; bis(plumbanediol)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1331

> <NAME>
Lead subacetate

> <CAS>
1335-32-6

> <SYNONYMS>
Basic lead acetate; Bis(acetato)dihydroxytrilead; Bis(acetato)tetrahydroxytri-Lead; Bis(acetato)tetrahydroxytrilead; Bis(acetato-kappao)tetrahydroxytri-Lead; Bis(acetato-o)tetrahydroxytri-Lead; Bis(aceto)dihydroxytrilead; Lead monosubacetate; Lead subacetic acid; Monobasic lead acetate; Subacetate lead

> <TYPES>
Inorganic Compound; Lead Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1335

> <DATABASE_NAME>
t3db

> <SMILES>
O=[Cl](=O)(=O)O[Pb]O[Cl](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2ClHO4.Pb/c2*2-1(3,4)5;/h2*(H,2,3,4,5);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=XOYUVEPYBYHIFZ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.686602210281887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.87365824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Cl2O8Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(perchloryloxy)plumbyl perchlorate

> <JCHEM_LOGP>
-0.2670000000000001

> <JCHEM_MASS>
406.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
120.88

> <JCHEM_REFRACTIVITY>
23.63040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(perchloryloxy)plumbyl perchlorate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1335

> <NAME>
Lead perchlorate

> <CAS>
13637-76-8

> <SYNONYMS>
Chloryl fluoride; Lead diperchlorate; Lead perchloric acid; Lead(2+) perchlorate; Perchloric acid, lead(2+) salt

> <TYPES>
Inorganic Compound; Lead Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1338

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Pb](C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/2C2H5.2CH3.Pb/c2*1-2;;;/h2*1H2,2H3;2*1H3;

> <INCHI_KEY>
InChIKey=OLOAJSHVLXNSQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.879071081292382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.101836362

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyldimethylplumbane

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.4720000000000006

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
295.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.792

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl diethyl lead

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1338

> <NAME>
Diethyldimethyl lead

> <CAS>
1762-27-2

> <SYNONYMS>
Diethyldimethyllead; Diethyldimethylplumbane; Dimethyldiethyllead

> <TYPES>
Lead Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

  8  7  0  0  0  0            999 V2000
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1339

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Pb](C)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5.CH3.Pb/c3*1-2;;/h3*1H2,2H3;1H3;

> <INCHI_KEY>
InChIKey=KGFRUGHBHNUHOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.718587406592587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
310.117486426

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H18Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethyl(methyl)plumbane

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
1.7070000000000005

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
309.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl triethyl lead

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1339

> <NAME>
Methyltriethyl lead

> <CAS>
1762-28-3

> <SYNONYMS>
Methyltriethyllead; Methyltriethylplumbane; Triethylmethyllead; Triethylmethylplumbane

> <TYPES>
Lead Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1340

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Pb](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C2H5.3CH3.Pb/c1-2;;;;/h1H2,2H3;3*1H3;

> <INCHI_KEY>
InChIKey=KHQJREYATBQBHY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.05338516966556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
282.086186298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyltrimethylplumbane

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2369999999999997

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
281.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.9942

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl trimethyl lead

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1340

> <NAME>
Ethyltrimethyl lead

> <CAS>
1762-26-1

> <SYNONYMS>
Ethyl(trimethyl)plumbane; Ethyltrimethyllead; Ethyltrimethylplumbane; Trimethylethyllead

> <TYPES>
Lead Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

 18 18  0  0  0  0            999 V2000
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0127

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
30.40435303053504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
348.926283546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11Cl3NO3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-3,5,6-trichloropyridin-2-yl phosphorothioate

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.784318596666666

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
350.586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240655217786368

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
78.9968

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl O-3,5,6-trichloropyridin-2-yl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0127

> <NAME>
Chlorpyrifos

> <CAS>
2921-88-2

> <SYNONYMS>
Bonidel; Brodan; Chloropyrifos; Chloropyriphos; Chlorpyrifos-ethyl; Chlorpyriphos; Chlorpyriphos-ethyl; Chlorpyrofos; Chlorpyrophos; Coroban; Danusban; Detmol U.A.; Dowco 179; Durmet; Dursban; Dursban 10CR; Dursban 2E; Dursban 4E; Dursban F; Dursban R; Ethyl chlorpyriphos; Geodinfos; Killmaster; Lentrek; Lorsban; m-Chlorpyrifos; O,O-Diaethyl-O-3,5,6-trichlor-2-pyridylmonothiophosphat; O,O-Diethyl O-(3,5,6-trichloro-2-pyridinyl)phosphorothioate; O,O-Diethyl O-(3,5,6-Trichloro-2-pyridyl) phosphorothioate; O,O-Diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate; O,O-Diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate; O,O-Diethyl-O-(3,5,6-trichloro-2-pyridyl)phosphorothioate; Pageant; Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester; Piridane; Pyrinex; Silrifos; Spannit; Stipend; SuSCon; Suscon blue; Suscon green; Tafaban; Terial; Trichlorpyrphos; Zidil

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Organophosphate; Insecticide; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

 41 40  0  0  0  0            999 V2000
    6.8507   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1349

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[Hg]OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C18H34O2.Hg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;

> <INCHI_KEY>
InChIKey=PCWIWQHAGMGLFA-CVBJKYQLSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
76.44109890407586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
764.466736204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H66HgO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(9Z)-octadec-9-enoyloxy]mercurio (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
11.811600000000002

> <ALOGPS_LOGS>
-7.24

> <JCHEM_MASS>
763.5

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.449279481304895

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
172.9492

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9Z)-octadec-9-enoyloxy]mercurio (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1349

> <NAME>
Mercuric oleate

> <CAS>
1191-80-6

> <SYNONYMS>
Mercuric oleic acid; Mercury oleate

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1350

> <DATABASE_NAME>
t3db

> <SMILES>
C[Hg]\N=C(/N)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1

> <INCHI_KEY>
InChIKey=JVJUWCMBRUMDDQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.727228022674556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.029871816

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6HgN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-1-cyano-2-(methylmercurio)guanidine

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.014199999999999898

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
298.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.137524394479179

> <JCHEM_PKA_STRONGEST_BASIC>
2.4407409838118044

> <JCHEM_POLAR_SURFACE_AREA>
74.19999999999999

> <JCHEM_REFRACTIVITY>
26.157500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-1-cyano-2-(methylmercurio)guanidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1350

> <NAME>
Methylmercuric dicyanamide

> <CAS>
502-39-6

> <SYNONYMS>
(3-Cyanoguanidino)methylmercury; 1-Cyano-3-(methylmercurio)guanidine; Cyano(methylmercuri)guanidine; Guanidine, cyano-, methylmercury deriv; Methyl mercuric dicyandiamide; Methylmercuric cyanoguanidine; Methylmercuric dicyandiamide; Methylmercury dicyandiamide; Methylmercury dicyanodiamide; Morsodren; N-cyano-n'-(methylmercury)guanidine

> <TYPES>
Mercury Compound; Organic Compound; Amine; Nitrile; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.7146    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1351

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Hg]OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5.Hg.H3O4P/c1-2;;1-5(2,3)4/h1H2,2H3;;(H3,1,2,3,4)/q;+1;/p-1

> <INCHI_KEY>
InChIKey=ZHCJUZJGMJDUKJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.863586099981926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.978820828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7HgO4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(ethylmercurio)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.44320000000000015

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
326.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.322678528546799

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.38815722617246

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
23.938399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(ethylmercurio)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1351

> <NAME>
Ethylmercuric phosphate

> <CAS>
2235-25-8

> <SYNONYMS>
Ethyl mercuric phosphate; Ethyl mercury phosphate; Ethylmercuric phosphic acid; Ethylmercury phosphate; Fusariol universal; Lignasan; Mercurate(2-), ethyl(phosphato(3-)-O)-, dihydrogen; New improved ceresan; New improved granosan; Ruberon granule; Soilsin; Tris(ethylmercury) phosphate

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1352

> <DATABASE_NAME>
t3db

> <SMILES>
COCC[Hg]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O.C2H4O2.Hg/c1-3-4-2;1-2(3)4;/h1,3H2,2H3;1H3,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
InChIKey=AGJBKFAPBKOEGA-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.152340156261673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
320.03361979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10HgO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methoxyethyl)mercurio acetate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.385

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
318.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094827775088735

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
28.622300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methoxyethyl)mercurio acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1352

> <NAME>
Methoxyethelmercuric acetate

> <CAS>
151-38-2

> <SYNONYMS>
(2-Methoxyethyl)mercuric acetate; (2-Methoxyethyl)mercury acetate; (Acetato-O)(2-methoxyethyl)mercury; 2-Methoxyethylmercury acetate; Acetato(2-methoxyethyl)mercury; Methoxyethelmercuric acetic acid; Methoxyethyl mercuric acetate; Methoxyethylmercuric acetate; Methoxyethylmercury acetate

> <TYPES>
Mercury Compound; Organic Compound; Ether; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1353

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCC[Hg]O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O.Hg.H2O/c1-3-5-4-2;;/h1,3-4H2,2H3;;1H2/q;+1;/p-1

> <INCHI_KEY>
InChIKey=GCYQELCVAZBOPH-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.192506078170178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.038705168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10HgO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-ethoxyethyl)mercurol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.5220000000000001

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MASS>
290.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.408241914134816

> <JCHEM_PKA_STRONGEST_BASIC>
-2.182834986757431

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.219399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyethyl hydroxy mercury

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1353

> <NAME>
Ethoxyethyl hydroxy mercury

> <CAS>
26983-51-7

> <SYNONYMS>
(2-Ethoxyethyl)hydroxymercury

> <TYPES>
Mercury Compound; Organic Compound; Ether; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1356

> <DATABASE_NAME>
t3db

> <SMILES>
[Hg]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4.Hg/c1-3-4-2;/h1-4H;

> <INCHI_KEY>
InChIKey=DMNGXBPFKNBWTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.101310166709489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
254.001925732

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4Hg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
mercurole

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.6135999999999999

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
252.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.3074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercurole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1356

> <NAME>
Mercurol

> <CAS>
12002-19-6

> <SYNONYMS>
1-Mercuracyclopenta-2,4-diene

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 25 25  0  0  0  0            999 V2000
    2.1904    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    2.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.0724    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1357

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CNC(=O)C1CCC(C)(C(O)=O)C1(C)C)C[Hg]SCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24NO4.C2H4O2S.Hg/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3;3-2(4)1-5;/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,18);5H,1H2,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
InChIKey=JGMQLDDGSMLGDU-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81151340623927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
563.126533895

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H27HgNO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-{[(carboxymethyl)sulfanyl]mercurio}-2-methoxypropyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0928999999999998

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
562.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9664871617174646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329140665454262

> <JCHEM_PKA_STRONGEST_BASIC>
0.6866586023660176

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
89.91059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercaptomerin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1357

> <NAME>
Mercaptomerin

> <CAS>
20223-84-1

> <SYNONYMS>
Diucardyn; Diucardyn sodium; Letorin; Mercaptomerin sodium; Mercaptomerin soidum; Mercaptomerine sodique; Sodium mercaptomerin; Thiomerin sodium

> <TYPES>
Mercury Compound; Organic Compound; Amine; Ether; Amide; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1358

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Hg]CC

> <INCHI_IDENTIFIER>
InChI=1S/2C2H5.Hg/c2*1-2;/h2*1H2,2H3;

> <INCHI_KEY>
InChIKey=SPIUPAOJDZNUJH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.725885079402122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
260.048875924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10Hg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethylmercury

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.1016000000000001

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
258.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylmercury

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1358

> <NAME>
Diethyl mercury

> <CAS>
627-44-1

> <SYNONYMS>
Diethylmercury; Ethylmercury

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1359

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Hg]Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5.ClH.Hg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1

> <INCHI_KEY>
InChIKey=QWUGXIXRFGEYBD-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.996348114570118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
265.978603471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5ClHg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(ethyl)mercury

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.0131

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
265.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
16.6372

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylmercury chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1359

> <NAME>
Ethylmercury chloride

> <CAS>
107-27-7

> <SYNONYMS>
Ceresan; Chloride, ethyl mercury; Chloride, ethylmercuric; Chloride, ethylmercury; Chloroethylmercury; Cryptodine; Ethyl mercuric chloride; Ethyl mercury chloride; Ethylmercuric chloride; Ganozan; Granosan; Granozan

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 18 17  0  0  0  0            999 V2000
   12.6177    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1360

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CNC(=O)NC(=O)CCC(O)=O)C[Hg]O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O5.Hg.H2O/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;;/h6H,1,3-5H2,2H3,(H,13,14)(H2,10,11,12,15);;1H2/q;+1;/p-1

> <INCHI_KEY>
InChIKey=ZRXNZKPGLBQLJV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.289388456437536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
450.071461858

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16HgN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[3-(hydroxymercurio)-2-methoxypropyl]carbamoyl}amino)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.2390999999999996

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
448.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.746950709468384

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8612499088257985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1832899749927357

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000002

> <JCHEM_REFRACTIVITY>
55.670500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meralluride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1360

> <NAME>
Meralluride

> <CAS>
140-20-5

> <SYNONYMS>
Methoxyhydroxymercuripropylsuccinylurea; Methoxyoximercuripropylsuccinyl urea

> <TYPES>
Mercury Compound; Organic Compound; Amine; Ether; Amide; Organometallic; Pollutant; Drug; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 22 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1362

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CNC(=O)C1=CC=CC=C1OCC(=O)O[Na])O[Hg]O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO6.Hg.Na.H2O/c1-18-11(16)6-13-12(17)8-4-2-3-5-9(8)19-7-10(14)15;;;/h2-5,11H,6-7H2,1H3,(H,13,17)(H,14,15);;;1H2/q-1;+2;+1;/p-2

> <INCHI_KEY>
InChIKey=CGFDLNWSBILLGP-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.176575735854062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
509.037422086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14HgNNaO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-[2-({2-[(hydroxymercurio)oxy]-2-methoxyethyl}carbamoyl)phenoxy]acetate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.5050000000000001

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
507.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.661039222328881

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.041800624805507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.26507286549446

> <JCHEM_POLAR_SURFACE_AREA>
103.32000000000001

> <JCHEM_REFRACTIVITY>
65.07690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-[2-({2-[(hydroxymercurio)oxy]-2-methoxyethyl}carbamoyl)phenoxy]acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1362

> <NAME>
Mersalyl acid

> <CAS>
486-67-9

> <SYNONYMS>
Diursal; Igrosin; Mercuramide; Mercurital; Mercusal; Mersalile; Mersalin; Mersalyl; Mersalyl acid sodium salt; Salurin; Salyrgan; Sodium mersalyl; Uragan

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Ether; Amide; Ester; Organometallic; Pollutant; Drug; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1363

> <DATABASE_NAME>
t3db

> <SMILES>
OB(O)O[Hg]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.BH2O3.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;2-3H;/q;-1;+1

> <INCHI_KEY>
InChIKey=VUXSPDNLYQTOSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.897495042734931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.01945016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7BHgO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(phenylmercurio)oxy]boronic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.2010000000000003

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
338.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.780507461085909

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11709118929855

> <JCHEM_PKA_STRONGEST_BASIC>
-5.128565554089391

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
31.9537

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylmercuric borate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1363

> <NAME>
Phenylmercuric borate

> <CAS>
102-98-7

> <SYNONYMS>
Famosept; Fenosept; Mercurate(2-), [orthoborato(3-)-O]phenyl-, dihydrogen; Phenylmercuriborate; Phenylmercuric boric acid; Phenylmercury borate; Ryfen; Spidox; Spidoxol

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Pollutant; Drug; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1364

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Hg]SC1=CC=CC=C1C(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2

> <INCHI_KEY>
InChIKey=RTKIYNMVFMVABJ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.446109183861473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.992720501

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9HgNaO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl({2-[(sodiooxy)carbonyl]phenyl}sulfanyl)mercury

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.2646

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
404.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.608625064101537

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.05960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl({2-[(sodiooxy)carbonyl]phenyl}sulfanyl)mercury

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1364

> <NAME>
Thiomersal

> <CAS>
54-64-8

> <SYNONYMS>
((o-carboxyphenyl)thio) ethylmercury sodium salt; 2-(Ethylmercuriomercapto)benzoic acid sodium salt; Estivin; Ethyl (sodium o-mercaptobenzoato)mercury; ethyl(2-mercaptobenzoato-S)mercury sodium salt; Ethyl(2-mercaptobenzoato-S)mercury, sodium salt; Ethylmercurithiosalicyclic acid, sodium salt; Ethylmercurithiosalicylate sodium; Ethylmercurithiosalicylate sodium salt; Ethylmercurithiosalicylic acid sodium salt; Mercurate(1-), ethyl(2-mercaptobenzoato(2-)-O,S)-, sodium; Mercurate(1-), ethyl(o-mercaptobenzoato(2-))-, sodium; Mercurate(1-), {ethyl[2-mercaptobenzoato(2-)-O,S]-,} sodium; Mercurate(1-), {ethyl[o-mercaptobenzoato(2-)]-,} sodium; Mercurothiolate; Mercurothiolatum; Merfamin; Merphol; Merseptyl; Merthiolate; Merthiolate salt; Merthiolate sodium; Mertorgan; Merzonin; Merzonin sodium; Merzonin, sodium salt; O-(Ethylmercurithio)benzoic acid sodium salt; Sodium 2-(ethylmercurithio)benzoate; Sodium ethylmercuric thiosalicylate; Sodium ethylmercurithiosalicylate; Sodium merthiolate; Sodium o-(ethylmercurithio)benzoate; Sodium salt of 2-(carboxyphenyl)thioethylmercury; Thimerosal; Thimerosalate; Thimerosalum; Thimerosol; Thimersalate; Thiomerosal; Thiomersalat; Thiomersalate; Vitaseptol loesung; [(o-carboxyphenyl)thio]ethylmercury sodium salt

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Ester; Organometallic; Pollutant; Drug; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 21 20  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1371

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(CC)CC(=O)O[Cd]OC(=O)CC(CC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/2C8H16O2.Cd/c2*1-3-5-7(4-2)6-8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=ZNUAFKUZYRFPEJ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47168279186239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
400.117767569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30CdO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3-ethylhexanoyl)oxy]cadmio 3-ethylhexanoate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.4088

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
398.818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.452324126180111

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
78.59120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-ethylhexanoyl)oxy]cadmio 3-ethylhexanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1371

> <NAME>
Cadmium 3-ethylhexanoate

> <CAS>
2420-98-6

> <SYNONYMS>
Cadmium 2-ethylhexoate; Cadmium 3-ethylhexanoic acid; Cadmium bis(2-ethylhexanoate); Cadmium di-2-ethylhexylate; Cadmium ethylhexanoate; Hexanoic acid, 2-ethyl-, cadmium salt

> <TYPES>
Organic Compound; Cadmium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 29 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    0.4956   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -3.4914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3459   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5120   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -1.8795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0831   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -3.4914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0624   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347   -2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9203   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -1.8795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  8   1   2   2   2   3   2   8  -1  12  -1  15  -1  21  -1  25  -1
M  CHG  1  28  -1
M  END
> <DATABASE_ID>
T3D1392

> <DATABASE_NAME>
t3db

> <SMILES>
[Co++].[Co++].[Co++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Co/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

> <INCHI_KEY>
InChIKey=IEXXNGVQCLMTKU-UHFFFAOYSA-H

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.229974277708166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
554.80665561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10Co3O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(λ²-cobalt(2+) ion) bis(2-hydroxypropane-1,2,3-tricarboxylate)

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
554.999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(λ²-cobalt(2+) ion) dicitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1392

> <NAME>
Cobalt(II) citrate

> <CAS>
866-81-9

> <SYNONYMS>
Cobalt citrate; Cobalt(II) citric acid; Cobaltous citrate; Tricobalt dicitrate

> <TYPES>
Organic Compound; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10161412052D          

 20 20  0  0  0  0            999 V2000
   -0.3348    0.6696    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    0.2782    1.2216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    1.4901    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    0.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312    0.8482    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -1.0884    1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    1.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -0.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -0.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 11  1  6  0  0  0
 11  6  1  0  0  0  0
  1 12  1  1  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <DATABASE_ID>
T3D1393

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].[H][N]1([H])CC[N]([H])([H])[Co+]11(Cl)(Cl)[N]([H])([H])CC[N]1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/2C2H8N2.3ClH.Co/c2*3-1-2-4;;;;/h2*1-4H2;3*1H;/q;;;;;+3/p-3

> <INCHI_KEY>
InChIKey=GVMSQWCTZLHSQH-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.792431231331705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.977254847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H16Cl3CoN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5-dichloro-1,4,6,9-tetraaza-5-cobaltaspiro[4.4]nonan-5-ylium chloride

> <ALOGPS_LOGP>
0.05

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
285.489

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
66.44

> <JCHEM_REFRACTIVITY>
89.98100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dichloro-1,4,6,9-tetraaza-5-cobaltaspiro[4.4]nonan-5-ylium chloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1393

> <NAME>
cis-Dichlorobis(ethylenediamine)cobalt(III) chloride

> <CAS>
14040-32-5

> <SYNONYMS>
trans-Dichlorobis(ethylenediamine)cobalt(1+) chloride; Trans-dichlorobis(ethylenediamine)cobalt(III) chloride

> <TYPES>
Organic Compound; Amine; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09231415502D          

 10  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3518    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3518    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.2014   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.8688   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -2.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  4  5  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  5   2  -1   3   1   4  -1   5   1   6  -1
M  END
> <DATABASE_ID>
T3D1398

> <DATABASE_NAME>
t3db

> <SMILES>
[Co].[C-]#[O+].[C-]#[O+].[CH-]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5.2CO.Co/c1-2-4-5-3-1;2*1-2;/h1-5H;;;/q-1;;;

> <INCHI_KEY>
InChIKey=AEVRNKXPLOTCBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.962703178

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C7H5CoO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopenta-2,4-dien-1-ide bis(methanidylidyneoxidanium) cobalt

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
180.0471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22698850520882

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(carbon monoxide) cyclopentadienide cobalt

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1398

> <NAME>
Cyclopentadienylcobalt dicarbonyl

> <CAS>
12078-25-0

> <SYNONYMS>
Cobalt cyclopentadienyl dicarbonyl; Cyclopentadienyldicarbonylcobalt; Dicarbonylcyclopentadienylcobalt

> <TYPES>
Organic Compound; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8355    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9787   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  3   1   2   2  -1   8  -1
M  END
> <DATABASE_ID>
T3D1401

> <DATABASE_NAME>
t3db

> <SMILES>
[Co++].[O-]C(=O)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4.Co/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+2/p-2

> <INCHI_KEY>
InChIKey=XENHXPKUQLUHCZ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.326672266179747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
174.94415881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4CoO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-cobalt(2+) ion butanedioate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.3984829673333332

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
175.0054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.686912179291601

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554166510976347

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
45.211200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-cobalt(2+) ion succinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1401

> <NAME>
Cobalt(II) succinate

> <CAS>
3267-76-3

> <SYNONYMS>
Butanedioic acid, cobalt(2+) salt (1:1); Cobalt succinate; Cobalt(II) succinic acid; Cobaltous succinate; Succinic acid, cobalt(2+) salt (1:1)

> <TYPES>
Organic Compound; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1402

> <DATABASE_NAME>
t3db

> <SMILES>
NS(=O)(=O)O[Co]OS(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Co.2H3NO3S/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2

> <INCHI_KEY>
InChIKey=WLQXLCXXAPYDIU-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.505424897619665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.884277444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CoH4N2O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sulfamoyloxy)cobaltio sulfamate

> <JCHEM_LOGP>
-1.9294

> <JCHEM_MASS>
251.105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.267566709235098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.653342227701403

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6348019210699976

> <JCHEM_POLAR_SURFACE_AREA>
138.78

> <JCHEM_REFRACTIVITY>
28.183600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(sulfamoyloxy)cobaltio sulfamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1402

> <NAME>
Cobalt(II) sulfamate

> <CAS>
14017-41-5

> <SYNONYMS>
Cobalt(2+) disulphamate; Cobalt(II) sulfamic acid; Cobalt(II) sulphamate; Cobalt(II) sulphamic acid; Cobaltous sulfamate; Sulfamic acid, cobalt(2+) salt (2:1)

> <TYPES>
Inorganic Compound; Cobalt Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 23 25  0  0  0  0            999 V2000
   -0.2681   -3.0956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -0.6760    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -3.0956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -3.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -3.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  6 23  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1404

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC=CC2=C1\C=N\CC\N=C\C1=C(F)C=CC=C1O[Co]O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F2N2O2.Co/c17-13-3-1-5-15(21)11(13)9-19-7-8-20-10-12-14(18)4-2-6-16(12)22;/h1-6,9-10,21-22H,7-8H2;/q;+2/p-2/b19-9+,20-10+;

> <INCHI_KEY>
InChIKey=VUNNDCACJFYYFK-HCURTGQUSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.450148867968238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.019884242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12CoF2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11E,15E)-9,18-difluoro-2,4-dioxa-12,15-diaza-3-cobaltatricyclo[15.4.0.0⁵,¹⁰]henicosa-1(17),5,7,9,11,15,18,20-octaene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.635

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
361.2087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.177724813632914

> <JCHEM_POLAR_SURFACE_AREA>
43.18

> <JCHEM_REFRACTIVITY>
79.18840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E,15E)-9,18-difluoro-2,4-dioxa-12,15-diaza-3-cobaltatricyclo[15.4.0.0⁵,¹⁰]henicosa-1(17),5,7,9,11,15,18,20-octaene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1404

> <NAME>
Bis(3-fluorosalicylaldehyde)-ethylenediimine-cobalt

> <CAS>
62207-76-5

> <SYNONYMS>
Fluomine; N,N'-Ethylenebis(3-fluorosalicylideneiminato)cobalt (II)

> <TYPES>
Organic Compound; Amine; Cobalt Compound; Organofluoride; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1415

> <DATABASE_NAME>
t3db

> <SMILES>
O=CO[Ni]OC=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O2.Ni/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=HZPNKQREYVVATQ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.24070404699826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
147.930656474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2NiO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(formyloxy)nickelio formate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.0661999999999998

> <ALOGPS_LOGS>
0.33

> <JCHEM_MASS>
148.7283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.233355790121648

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
14.451200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nickel formate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1415

> <NAME>
Nickel formate

> <CAS>
15843-02-4

> <SYNONYMS>
Formic acid, nickel salt; Formic acid, nickel(2+) salt; Nickel diformate; Nickel formic acid

> <TYPES>
Organic Compound; Nickel Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

 25 24  0  0  0  0            999 V2000
   -2.1434   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.7783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.1908    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.7783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1416

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C9H19NS2.Ni/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=HPOWMHUJHHIQGP-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70593331433438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
466.111479844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H36N2NiS4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(dibutylcarbamothioyl)sulfanyl]nickel

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.564800000000002

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MASS>
467.445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
124.73519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(dibutylcarbamothioyl)sulfanyl]nickel

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1416

> <NAME>
Nickel bis(dibutyldithiocarbamate)

> <CAS>
13927-77-0

> <SYNONYMS>
Bis(dibutyldithiocarbamato)nickel; Carbamic acid, dibutyldithio-, nickel salt; Carbamic acid, dibutyldithio-, nickel(2+) salt; Carbamodithioic acid, dibutyl-, nickel(2+) salt; Dibutyldithiocarbamic acid, nickel salt; Medlure; Naugard NBC; Nickel bis(dibutyldithiocarbamic acid); Nickel di-n-butyldithiocarbamate; Nickel dibutyldithiocarbamate; Nickel(II) dibutyldithiocarbamate; Nickle dibutyldithicarbomate; Perkacit NDBC; Rylex NBC; UV chek am 104; Vanguard n; Vanox NBC

> <TYPES>
Organic Compound; Amine; Nickel Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413512D          

 11 10  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2178    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  RAD  2   4   2   9   2
M  END
> <DATABASE_ID>
T3D1418

> <DATABASE_NAME>
t3db

> <SMILES>
[Ni].[CH]1C=CC=C1.[CH]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;

> <INCHI_KEY>
InChIKey=FOOKRXHSBKEWSE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
7.33556061521405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.013598242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10Ni

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.3991

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
188.8798

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.031100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1418

> <NAME>
Nickelocene

> <CAS>
1271-28-9

> <SYNONYMS>
Bis(cyclopentadienyl)nickel; Bis(eta(5)-2,4-cyclopentadien-1-yl)nickel; Bis(eta5-2,4-cyclopentadien-1-yl)nickel; Di-pi-cyclopentadienylnickel; Dicyclopentadienylnickel; Nickel bis(cyclopentadiene); Nickel biscyclopentadiene; Nickel, compd with pi-cyclopentadienyl (1:2); Nickelocen; Nikelocen; Pi-cyclopentadienyl compd. with nickel; [Ni(eta(5)-C5H5)2]

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Nickel Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09231415502D          

 13  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.8929    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.0679    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.4750    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.2484   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  4  5  3  0  0  0  0
  6  7  3  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  7   1   6   2  -1   3   1   4  -1   5   1   6  -1   7   1
M  END
> <DATABASE_ID>
T3D1426

> <DATABASE_NAME>
t3db

> <SMILES>
[Cr+6].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6.3CO.Cr/c1-2-4-6-5-3-1;3*1-2;/h1-6H;;;;/q;;;;+6

> <INCHI_KEY>
InChIKey=OWQVYADSJVILAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
8.891672212088666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
213.968914483

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_FORMULA>
C9H6CrO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ⁶-chromium(6+) ion benzene tris(methanidylidyneoxidanium)

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
1.973245816

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
214.1349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ⁶-chromium(6+) ion benzene tris(carbon monoxide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1426

> <NAME>
(Benzene)chromium tricarbonyl

> <CAS>
12082-08-5

> <SYNONYMS>
(benzene)tricarbonylchromium; 6-Benzenetricarbonylchromium; Benchrotrene; Benzenechromiumtricarbonyl; Benzenechromotricarbonyl; Benzenetricarbonyl chromium(0); Benzenetricarbonylchromium; Benzentrikarbonylchromium; Chromium benzene tricarbonyl; Tricarbonylbenzene chromium

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Chromium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09231415502D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6682    0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.2393    0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  CHG  6   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
T3D1427

> <DATABASE_NAME>
t3db

> <SMILES>
[Cr].[CH-]1[CH-][CH-][CH-][CH-][CH-]1.C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H6.Cr/c2*1-2-4-6-5-3-1;/h2*1-6H;/q;-6;

> <INCHI_KEY>
InChIKey=IWCQVOVBDXJJDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
9.424610253769512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
208.037703767

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_FORMULA>
C12H12Cr

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene cyclohexane-1,2,3,4,5,6-hexaide chromium

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
2.66741199

> <ALOGPS_LOGS>
0.08

> <JCHEM_MASS>
208.2231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.3634

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene cyclohexane-1,2,3,4,5,6-hexaide chromium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1427

> <NAME>
Bis(benzene)chromium

> <CAS>
1271-54-1

> <SYNONYMS>
bis(Â«etaÂ»6-Benzene) chromium; Bis(eta6-benzene)chromium; Dibenzenechromium; Diphenylchromium

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 12021412562D          

 13 12  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  3  0  0  0  0
  3  8  1  0  0  0  0
  8  9  3  0  0  0  0
  3 10  1  0  0  0  0
 10 11  3  0  0  0  0
  3 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1431

> <DATABASE_NAME>
t3db

> <SMILES>
[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]

> <INCHI_IDENTIFIER>
InChI=1S/6CO.Cr/c6*1-2;

> <INCHI_KEY>
InChIKey=KOTQLLUQLXWWDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
15.823459301597667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
219.909999636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6CrO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[pentakis(hydroxymethyl)chromio]methylidyne}-λ³-oxidane

> <ALOGPS_LOGP>
-0.90

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
220.0567

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
102.42300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[pentakis(hydroxymethyl)chromio]methylidyne}-λ³-oxidane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1431

> <NAME>
Chromium carbonyl

> <CAS>
13007-92-6

> <SYNONYMS>
Chromcarbonyl; Chromium hexacarbonyl; Chromium(0) hexacarbonyl; Cr(CO)6; Hexacarbonylchromium; [Cr(CO)6]

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10151413052D          

 13 12  0  0  0  0            999 V2000
    0.1562    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0134

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[SnH](CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;

> <INCHI_KEY>
InChIKey=DBGVGMSCBYYSLD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.44789153186594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
292.121297467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H28Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributylstannane

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
3.202700000000001

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
291.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
59.2157

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributyltin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0134

> <NAME>
Tributyltin

> <CAS>
688-73-3

> <SYNONYMS>
TBT; Tin tributyl hydride; Tri-n-butyl tin maleate; Tri-n-butylstannane hydride; Tri-n-butyltin; Tributyl tin; Tributylstannane; Tributylstannic hydride; Tributyltin hydride; Tributyltin ion; Tributyltin ion (1+)

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205192D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1444

> <DATABASE_NAME>
t3db

> <SMILES>
O=[Cr]O[Cr]=O

> <INCHI_IDENTIFIER>
InChI=1S/2Cr.3O

> <INCHI_KEY>
InChIKey=QDOXWKRWXJOMAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.355899180418524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
151.865767674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Cr2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxo[(oxochromio)oxy]chromium

> <JCHEM_LOGP>
-1.3316

> <JCHEM_MASS>
151.9904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9690778890174876

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
4.236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chromia

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1444

> <NAME>
Chromium(III) oxide

> <CAS>
1308-38-9

> <SYNONYMS>
Chromic acid green; Chromium oxide green; Chromium oxide greens; Chromium sesquioxide; Chromium trioxide; chromium(3+) oxide; Chromium(3+) trioxide; Chromium(III) sesquioxide; Dichromium trioxide; Green chrome oxide; Green chromic oxide; Green chromium oxide; Green cinnabar; Green oxide of chromium; Green rouge; Leaf green; Levanox green ga

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205192D          

 28 30  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1445

> <DATABASE_NAME>
t3db

> <SMILES>
O=C(O[Cr](OC(=O)C1=CC=CC=N1)OC(=O)C1=CC=CC=N1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=CBDQOLKNTOMMTL-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.51606407698163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
418.013122035

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12CrN3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(pyridine-2-carbonyloxy)chromio pyridine-2-carboxylate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
1.5326999999999997

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
418.3005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8476521107928545

> <JCHEM_POLAR_SURFACE_AREA>
117.57000000000002

> <JCHEM_REFRACTIVITY>
89.57310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(pyridine-2-carbonyloxy)chromio pyridine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1445

> <NAME>
Chromium(III) picolinate

> <CAS>
14639-25-9

> <SYNONYMS>
2-Pyridinecarboxylic acid, chromium salt; Chromium 2-pyridinecarboxylate; Chromium picolinate; Chromium tripicolinate; Chromium(III) picolinic acid; Chromium(III) trispicolinat; Picolinic acid, chromium salt; Tris(2-pyridinecarboxylato-N(1),O(2))chromium

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Chromium Compound; Ester; Organometallic; Pollutant; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08261423172D          

 11 10  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.2169    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2178    0.0000 Cr  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  3   4  -1   9  -1  11   2
M  END
> <DATABASE_ID>
T3D1450

> <DATABASE_NAME>
t3db

> <SMILES>
[Cr++].[CH-]1C=CC=C1.[CH-]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2

> <INCHI_KEY>
InChIKey=TYYBBNOTQFVVKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
182.018762224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10Cr

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-chromium(2+) ion bis(cyclopenta-2,4-dien-1-ide)

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
182.1825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22698850520882

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-chromium(2+) ion bis(cyclopentadienide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1450

> <NAME>
Chromocene

> <CAS>
1271-24-5

> <SYNONYMS>
Bis(.eta.5-cyclopentadienyl) chromium; Bis(cyclopentadiene)chromium; Bis(cyclopentadiene)chromium(II); Bis(cyclopentadienyl)chromium; Bis(cyclopentadienyl)chromium(II); Bis(eta5-cyclopenta-2,4-dien-1-yl)chromium; Chromium, bis(eta(5)-2,4-cyclopentadien-1-yl); Di((eta-5)-cyclopentadienyl)chromium; Dicyclopentadienylchromium

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Chromium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

 19 20  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0135

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

> <INCHI_KEY>
InChIKey=CJJOSEISRRTUQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.621752172740663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
317.005769157

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N3O3PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.2447699109999997

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
317.324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8078750540877

> <JCHEM_POLAR_SURFACE_AREA>
63.49

> <JCHEM_REFRACTIVITY>
83.6381

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl [(4-oxo-1,2,3-benzotriazin-3-yl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0135

> <NAME>
Guthion

> <CAS>
86-50-0

> <SYNONYMS>
3-(Mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate; Azimil; Azinfos-methyl; Azinophos-methyl; Azinphos; Azinphos methyl; Azinphos methyl mixture; Azinphos-me; Azinphos-metile; Azinphosmethyl; Beetle buster; Benzotriazinedithiophosphoric acid dimethoxy ester; Carfene; Cotneon; Cotnion; Cotnion methyl; Crysthyon; Dimethyl dithiophosphoric acid N-methylbenzazimidyl ester; Dimethyldithiophosphoric acid N-methylbenzazimide ester; Go thnion; Gothnion; Gusathion; Gusathion methyl; Gusthion m; Guthion (azinphos-methyl); Guthion mixture; Guthion(r); Guthion, gusation; Gution; Metazintox; Methyl azinphos; Methyl gusathion; Methyl guthion; Methylazinphos; Methylgusathion; Methyltriazotin; Metiltriazotion; N-Methylbenzazimide, dimethyl dithiophosphoric acid ester; N-methylbenzazimide, dimethyldithiophosphoric acid ester; Nitrinal; O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate; O,O-dimethyl S-(be nzaziminomethyl) dithiophosphate; O,O-dimethyl S-(benzaziminomethyl) dithiophosphate; O,O-Dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate; O,O-Dimethyl-S-(4-oxobenzotriazin-3-methyl)-dithiophosphat; O,O-dimethyl-s-(benzaziminomethyl) dithiophosphate; Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester; Zinphos methyl

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Ester; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  3   1   2   2  -1   6  -1
M  END
> <DATABASE_ID>
T3D1457

> <DATABASE_NAME>
t3db

> <SMILES>
[Cr++].[O-]C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4.Cr/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2

> <INCHI_KEY>
InChIKey=XVHFYNOGAFYRJV-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.457559032501395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
139.920170392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2CrO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-chromium(2+) ion oxalate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MASS>
140.0151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110222978861222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-chromium(2+) ion oxalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1457

> <NAME>
Chromium(II) oxalate

> <CAS>
814-90-4

> <SYNONYMS>
Chromic oxalate; Chromium oxalate (1:1); Chromium(II) oxalic acid; Chromous oxalate; Ethanedioic acid, chromium(2+) salt (1:1); Oxalic acid, chromium(2+) salt (1:1)

> <TYPES>
Organic Compound; Chromium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1458

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Cr](OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/3C2H4O2.Cr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=WYYQVWLEPYFFLP-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21804048415012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.980424924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9CrO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(acetyloxy)chromio acetate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.9200999999999999

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
229.1282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306660831343831

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
35.148300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromic acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1458

> <NAME>
Chromium(III) acetate

> <CAS>
1066-30-4

> <SYNONYMS>
Acetic acid, chromium salt, basic; Acetic acid, chromium(3+) salt; Chromic acetate; Chromic(III) acetate; Chromium (III) acetate; Chromium acetate; Chromium acetate (Cr(AcO)3); Chromium acetate hydroxide; Chromium acetate, basic; Chromium triacetate; chromium(3+) triacetate; Chromium(III) acetic acid; Europium metavanadate

> <TYPES>
Organic Compound; Chromium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205192D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1459

> <DATABASE_NAME>
t3db

> <SMILES>
O=[As]O[Zn]O[As]=O

> <INCHI_IDENTIFIER>
InChI=1S/2AsHO2.Zn/c2*2-1-3;/h2*(H,2,3);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=USWSXCHQCPHCDI-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.814020523287668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
277.7519979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
As2O4Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(arsorosooxy)zinc

> <JCHEM_LOGP>
0.5895999999999999

> <JCHEM_MASS>
279.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.652918605731137

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
5.5862

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(arsorosooxy)zinc

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1459

> <NAME>
Zinc arsenite

> <CAS>
10326-24-6

> <SYNONYMS>
Arsenenous acid, zinc salt; Arsenenous acid, zinc salt (9ci); Arsenious acid, zinc salt; Zinc meta-arsenite; Zinc metaarsenite; Zinc metharsenite; ZMA

> <TYPES>
Inorganic Compound; Metalloid; Arsenic Compound; Zinc Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08261423182D          

 23 24  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1461

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1CC(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2

> <INCHI_KEY>
InChIKey=YCJYNBLLJHFIIW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19393558216632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
335.158016781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H25NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-6-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-5.161424735333333

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MASS>
335.3502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.132213357411324

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586530466650888

> <JCHEM_PKA_STRONGEST_BASIC>
7.110713355423164

> <JCHEM_POLAR_SURFACE_AREA>
173.86999999999998

> <JCHEM_REFRACTIVITY>
78.0576

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-6-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1461

> <NAME>
Zinc laurate

> <CAS>
2452-01-9

> <SYNONYMS>
(+)-validoxylamine-a; Validoxylamine a; Zinc lauric acid; Zinkdilaurat; zinc dilaurate; zinc dodecanoate; Dodecanoicacid, zincsalt; Di(dodecanoic acid)zinc salt; Bisdodecanoic acid zinc salt

> <TYPES>
Organic Compound; Amine; Zinc Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205192D          

 41 40  0  0  0  0            999 V2000
    6.8507   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559   -5.6052    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1462

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[Zn]OC(=O)CCCCCCC\C=C/CC[Zn]CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2.C12H21O2.C5H11.2Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-5-4-2;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4H,1-2,5-11H2,(H,13,14);1,3-5H2,2H3;;/q;;;;+2/p-2/b10-9-;4-3-;;;

> <INCHI_KEY>
InChIKey=HKLJKICSWLCBJC-CEKJYYKZSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
76.16107009565538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
676.338753692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H64O4Zn2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(9Z)-12-(pentylzincio)dodec-9-enoyl]oxy}zincio (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
10.532300000000001

> <ALOGPS_LOGS>
-7.98

> <JCHEM_MASS>
679.698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.449279481304895

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
168.68179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(9Z)-12-(pentylzincio)dodec-9-enoyl]oxy}zincio (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1462

> <NAME>
Zinc oleate

> <CAS>
557-07-3

> <SYNONYMS>
9-Octadecenoic acid (9Z)-, zinc salt; 9-Octadecenoic acid (Z), zinc salt; 9-Octadecenoic acid (Z), zinc salt (9ci); Oleic acid, zinc salt; Zinc dioleate; Zinc oleate (1:2); Zinc oleic acid

> <TYPES>
Organic Compound; Zinc Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205192D          

 23 24  0  0  0  0            999 V2000
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1463

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)S(=O)(=O)O[Zn]OS(=O)(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H6O4S.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=ZNVKGUVDRSSWHV-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94395492648665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
409.910855254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O8S2Zn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzene-1-sulfonate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.9927999999999997

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
411.742

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.340165774532347

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.738105783121309

> <JCHEM_PKA_STRONGEST_BASIC>
-6.099102118784288

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
74.89400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxybenzenesulfonyl)oxy]zincio 4-hydroxybenzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1463

> <NAME>
Zinc phenolsulfate

> <CAS>
127-82-2

> <SYNONYMS>
1-Phenol-4-sulfonic acid zinc salt; 4-Hydroxybenzenesulfonic acid (2:1); Benzenesulfonic acid, 4-hydroxy-, zinc salt (2:1); Benzenesulfonic acid, P-hydroxy-, zinc salt (2:1); Caswell No. 921A; P-Hydroxybenzenesulfonic acid zinc salt; Phenozin; Universal ZPS; Zinc 1-phenol-4-sulfonate(p); Zinc bis(4-hydroxybenzenesulphonate); Zinc p-hydroxybenzenesulfonate; Zinc p-phenol sulfonate; Zinc p-phenolsulfonate; Zinc phenol sulfonate; Zinc phenolsulfic acid; Zinc phenolsulfonate; Zinc sulfocarbolate; Zinc sulfophenate; Zinc-1,4-phenolsulfonate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Zinc Compound; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205192D          

 13 12  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1465

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=S)S[Zn]SC(=S)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=DUBNHZYBDBBJHD-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.559781452475207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.917477732

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2S4Zn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[(dimethylcarbamothioyl)sulfanyl]zinc

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.7351999999999999

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
305.842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
69.24080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ziram

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1465

> <NAME>
Zinc dimethyldithiocarbamate

> <CAS>
137-30-4

> <SYNONYMS>
(SP-4-1)-bis(dimethylcarbamodithioato-S,S')-zinc; (T-4)-bis (dimethyldithiocarbamate-S,S )zinc; (T-4)-bis(dimethylcarbamodithioato-S ,S')-zinc; (T-4)-bis(dimethylcarbamodithioato-S,S')-zinc; (T-4)-Bis(dimethyldithiocarbamato-S,S')zinc; (T-4)-Bis(dimethyldithiocarbamato-S,S')zinc (9CI); Aaprotect; Aaprotent; Aavolex; Aazira; Accelerator l; Accelerator MZ powder; Aceto zded; Aceto ZDMD; Alcobam ZM; Amyl zimate; Ancazate me; Antene; Bis(dimethylcarbamodithiato-s,s')-zinc; Bis(dimethylcarbamodithioato-s,s')zinc; Bis(dimethyldithiocarbama to)zinc; Bis(dimethyldithiocarbamat)zinc; Bis(dimethyldithiocarbamato)zinc; Bis(n,n-dimetil-ditiocarbammato)di zinco; Bis-dimethyldithiocarbamate de zinc; Carbamic acid, dimethyldithio-, Z inc salt (2:1); Carbamic acid, dimethyldithio-, zinc salt (2:1); Carbamodithioic acid, dimethyl-, zinc salt; Carbazinc; Caswell No. 931; Ciram; Corona corozate; Corozate; Crittam; Crittan; Crorzate; Cuman; Cuman l; Cymate; Dimethylcarbamodithioic acid, zinc complex; Dimethylcarbamodithioic acid, zinc salt; Dimethyldithiocarbamate zinc salt; Dimethyldithiocarbamic acid zinc salt; Dimethyldithiocarbamic acid, zinc salt; Drupina 90; Eptac 1; Fuclasin; Fuclasin ultra; Fuclasin-ultra; Fuklasin; Fungostop; Hermat ZDM; Hexazir; Karbam white; Methasan; Methazate; Methyl cymate; Methyl zimate; Methyl zineb; Methyl ziram; Mexene; Mezene; Micosin F30; Milam; Milbam; Milban; Molurame; MYCR onil; Mycronil; Nocceler PZ; Octocure ZDM-50; Orchard brand ziram; Perkacit ZDMC; Pomarsol z forte; Pomarsol z-forte; Pomarsolz; Pomarzol z-forte; Prodaram; Ramedit; RCRA waste no. P205; Rhodiacid; Rodisan; Sabceler PZ; Soxinal PZ; Soxinol PZ; Thiuram e; Tricarbamix z; Trikagol; Triscabol; Tsimat; Tsiram; Tsiram(russian); Ultra zinc DMC; USAF p-2; Vancide; Vancide MA-96; Vancide mz-96; Vulcacure; Vulcacure ZM; Vulkacit l; Vulkacite l; Weisstaub; Z-c spray; Z-c-spray; Zarlate; Zarlate;carbamodithioic acid; ZC; Zeralte; Zerlate; Zimate; Zimate, methyl; Zinc bis dimethyldithiocarbamate; Zinc bis(dimethyldithiocarbamate); Zinc bis(dimethyldithiocarbamoyl) disulfide; Zinc bis(dimethyldithiocarbamoyl)disulfide; Zinc bis(dimethyldithiocarbamoyl)disulphide; Zinc bis(dimethylthiocarbamoyl) disulfide; Zinc bis(dimethylthiocarbamoyl)disulfide; Zinc dimethyl dithiocarbamate; Zinc dimethyldithiocarbamic acid; Zinc n,n-dimethyldithiocarbamate; Zincmate; Zink dimethyldithiocarbamate; Zink-bis(n,n-dimethyl-dithiocarbamaat); Zink-bis(n,n-dimethyl-dithiocarbamat); Zinkcarbamate; Ziradin; Ziram; Ziram F4; Ziram granuflo; Ziram technical; Ziram W7 6; Ziram W76; Zirame; Ziramvis; Zirasan; Zirasan 90; Zirberk; Zirberk thynylestradiol ram; Ziretec; Zirex 90; Zirex fungicide; Ziride; Zirthane; Zitox

> <TYPES>
Organic Compound; Pesticide; Amine; Zinc Compound; Carbamate; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205192D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.4083   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  3   1   2   2  -1  10  -1
M  END
> <DATABASE_ID>
T3D1466

> <DATABASE_NAME>
t3db

> <SMILES>
[Zn++].[S-]C(=S)NCCNC([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2

> <INCHI_KEY>
InChIKey=AMHNZOICSMBGDH-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.947378966555814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.87052754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2S4Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.9688125666666665

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
275.773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3376019688627485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7354489553978434

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
60.75899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1466

> <NAME>
Zineb

> <CAS>
12122-67-7

> <SYNONYMS>
((1,2-Ethanediylbis(carbamodithioato))(2-))zinc; 1,2-Ethanediylbis(carbamodithioato) (2-)-S,S'-zinc; 1,2-Ethanediylbiscarbamodithioic acid, zinc complex; Aaphytora; Aphytora; Aspor; Asporum; Blightox; Blizene; Bombardier; Carbadine; Chem zineb; Cineb; Clortocaffaro; Crittox; Crystal zineb; Cynkotox; Daisen; Deikusol; Devizeb; Dipher; Discon; Discon-z; Dithane 65; Dithane z; Dithane Z-78; Ditiamina; Ethylenebis(dithiocarbamato)zinc; Ethylenebis(dithiocarbamic acid), zinc salt; Fitodith 80; Fungo-pulvit; Funjeb; Hexathane; Kupratsin; Kypzin; Lipotan; Lirotan; Lonacol; Metiram-zinc; Micide; Micide 55; Novosir n; Novozin N 50; Novozir; Novozir n; Novozir N 50; Pamosol 2 forte; Parzate; Parzate c; Parzate zineb; Perosin; Perosin 75B; Perozin; Perozine; Perozine 75B; Phytox; Pilzol SZ; Polyram z; Sperlox-z; Taloberg; Tanazon; Thiodow; Thionic m; Tiazin; Tiezene; Tritoftorol; Tsineb; Unizeb; Zebenide; Zebtox; Zidan; zinc ethane-1,2-diylbis(dithiocarbamate); Zinc ethane-1,2-diyldicarbamodithioate; Zinc ethylene bisdithiocarbamate; Zinc ethylene-1,2-bisdithiocarbamate; Zinc ethylenebis(dithiocarbamate) (polymeric); Zinc ethylenebisdithiocarbamate; Zinc ethylenebisthiocarbamate; Zinc n,n'-ethylenebisdithiocarbamate; Zincethylenebisdithiocarbamate; Zineb 75; Zineb 75 WP; Zineb 80; Zineb-R; Zinosan; Zipar; [ethane-1,2-diylbiscarbamodithioato(2-)-kappaS]zinc

> <TYPES>
Organic Compound; Pesticide; Amine; Zinc Compound; Carbamate; Organometallic; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1467

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)[Zn]C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C3H7.Zn/c2*1-3-2;/h2*3H,1-2H3;

> <INCHI_KEY>
InChIKey=KDUNMLRPPVCIGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.28583519111458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
150.038697026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(propan-2-yl)zinc

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.7228

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
151.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.629800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropylzinc

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1467

> <NAME>
Diisopropylzinc

> <CAS>
625-81-0

> <SYNONYMS>
3,9-Dihydroxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one; 7,12-Dihydroxycoumestan; Chrysanthin

> <TYPES>
Organic Compound; Zinc Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

 18 21  0  0  0  0            999 V2000
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0137

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(C=CC3=C2C=CC2=CC=CC=C32)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

> <INCHI_KEY>
InChIKey=WDECIBYCCFPHNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.548854682479536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chrysene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
4.941676085999999

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
228.2879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.4086

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0137

> <NAME>
Chrysene

> <CAS>
218-01-9

> <SYNONYMS>
1,2, 5,6-Dibenzonaphthalene; 1,2,5,6-Dibenzonaphthalene; 1,2-Benzophenanthrene; 1,2-Benzphenanthrene; Ambap84; Benz(a)phenanthrene; Benzo(a)phenanthrene; Benzophenanthrene; Benzo[a]phenanthrene; Benz[a]phenanthrene; Chrysen; Crysene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205432D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1477

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)O[Zn]OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O2.Zn/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=XDWXRAYGALQIFG-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.32543070354748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
209.987055386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O4Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propanoyloxy)zincio propanoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3929999999999998

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
211.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.446247425556655

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
32.686

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc propionate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1477

> <NAME>
Zinc propionate

> <CAS>
557-28-8

> <SYNONYMS>
Antischim b; Carboxyethane; Carboxylic acids; Caswell No. 707; Ethanecarboxylate; Ethanecarboxylic acid; Ethylformate; Ethylformic acid; FEMA No. 2924; Monoprop; N-Propionic acid; Nickel(2+) propionate; Zinc dipropionate; Zinc propionic acid

> <TYPES>
Organic Compound; Zinc Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1487

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Al](O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Al.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+3;/p-3

> <INCHI_KEY>
InChIKey=HQQUTGFAWJNQIP-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.602460021895425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.010886775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7AlO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)(hydroxy)alumanyl acetate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.39960000000000007

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
162.0769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.576441283676186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.421464582520036

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
25.9968

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum diacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1487

> <NAME>
Aluminium diacetate hydroxide

> <CAS>
142-03-0

> <SYNONYMS>
Aluminium diacetic acid hydroxide; Aluminum acetate, basic; Aluminum diaceate; Aluminum diacetate hydroxide; Aluminum hydroxide acetate; Aluminum hydroxyacetate; Aluminum subaceatate solution; Aluminum subacetate; Aluminum subacetate solution; Basic aluminum acetate; Basisches aluminium-acetat; Bis(acetato)hydroxyaluminum; Bis(acetato-o)hydroxyaluminium; Bis(acetato-o)hydroxyaluminum; Hydrosal; Hydroxyoaluminium diacetat

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Drug; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 22 24  0  0  0  0            999 V2000
   -0.1043   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    1.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.3968    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    1.1308   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332   -0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -1.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  7 21  1  0  0  0  0
 17 22  1  0  0  0  0
  7 22  1  0  0  0  0
M  CHG  1   7   3
M  END
> <DATABASE_ID>
T3D1490

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC(O)=[O][Al+3]234(O1)OC(C)CC(O)=[O]2.CC(CC(O)=[O]3)O4

> <INCHI_IDENTIFIER>
InChI=1S/3C4H7O3.Al/c3*1-3(5)2-4(6)7;/h3*3H,2H2,1H3,(H,6,7);/q3*-1;+6

> <INCHI_KEY>
InChIKey=XEQLYDYGRNSUBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32312472683987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
336.100095711

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C12H21AlO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8,13-trihydroxy-4,10,15-trimethyl-1λ³,5,7λ³,11,12λ³,16-hexaoxa-6-aluminaspiro[5.5⁶.5⁶]hexadeca-1,7,12-triene-6,6,6-tris(ylium)

> <JCHEM_MASS>
336.2713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
101.7651

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,8,13-trihydroxy-4,10,15-trimethyl-1λ³,5,7λ³,11,12λ³,16-hexaoxa-6-aluminaspiro[5.5⁶.5⁶]hexadeca-1,7,12-triene-6,6,6-tris(ylium)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1490

> <NAME>
Aluminium acetoacetate

> <CAS>
19022-77-6

> <SYNONYMS>
Aluminum 1-ethoxy-3-oxobut-1-en-1-olate

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Drug; Synthetic Compound

$$$$

  Mrv0541 09051417112D          

 21 25  0  0  0  0            999 V2000
    1.2241   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539   -0.1061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.3050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    0.0066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    0.6842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554    0.4952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    1.9610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    2.2155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457    1.4202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    2.8514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    2.8089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -1.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21  1  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0138

> <DATABASE_NAME>
t3db

> <SMILES>
ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20

> <INCHI_KEY>
InChIKey=LHHGDZSESBACKH-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
35.719668845801706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
485.683441692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10Cl10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decan-5-one

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.354821992666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
490.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.359698754213978

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
83.1998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kepone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0138

> <NAME>
Chlordecone

> <CAS>
143-50-0

> <SYNONYMS>
Chlordecane; Chlordecone (kepone); Chlorodecone; Clordecone; Decachloro-1,3,4-metheno-2H-cyclobuta(cd)pentalen-2-one; Decachloroketone; Decachlorooctahydrokepone-2-one; Decachloropentacyclo(5.3.0.02,6.04,10.05,9)decan-3-one; Decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one; Decachlorotetracyclodecanone; Decachlorotetrahydro-4,7-methanoindeneone; Hlordecane; Kepone; Perchloropentacyclo(5.3.0.0(2,6).0(3,9).0(4,8))decan-5-one; Perchloropentacyclo[5.3.0.02,6.03,9.04,8]decan-5-one

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 19 18  0  0  0  0            999 V2000
    5.3329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1497

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=VXYADVIJALMOEQ-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.50113614823588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
294.053145519

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15AlO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(2-hydroxypropanoyl)oxy]alumanyl 2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.8744

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
294.1915

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077269854582909

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.60014275335844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6398047228666366

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
53.73660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum lactate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1497

> <NAME>
Aluminium lactate

> <CAS>
7784-18-1

> <SYNONYMS>
Aluminium lactic acid; Aluminium trilactate; Aluminum fluoride; Aluminum lactate; Aluminum tris(alpha-hydroxypropionate); Tris(2-hydroxypropanoato)aluminum; Tris[2-(hydroxy-kappao)propanoato-kappao]aluminium

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10151412012D          

 13  9  0  0  0  0            999 V2000
    2.7787    0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -0.1101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.1325    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.0223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  4   4  -1   5   3   6  -1  10  -1
M  END
> <DATABASE_ID>
T3D1510

> <DATABASE_NAME>
t3db

> <SMILES>
[Al+3].CC(C)[O-].CC(C)[O-].CC(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/3C3H7O.Al/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3

> <INCHI_KEY>
InChIKey=SMZOGRDCAXLAAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
6.803889019330079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
204.130607979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H21AlO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion tris(propan-2-olate)

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
0.2548059106666668

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
204.2428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.262586277858762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8091447620645766

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
27.979

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tris(propan-2-olate)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1510

> <NAME>
Aluminium isopropoxide

> <CAS>
555-31-7

> <SYNONYMS>
1-Hydroxy-1-methylethyl; 1-Methylethanol; 1-Methylethyl alcohol; 2-Hydroxypropane; 2-Propanol; I-propanol; I-propylalkohol; IPA; Isopropanol; Isopropylalkohol; Propan-2-ol; Sec-propanol; TrIIsopropoxyaluminum; TrIIsopropyloxyaluminum; Tris(isopropoxy)aluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

 23 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -2.4750    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  RAD  1  23   1
M  END
> <DATABASE_ID>
T3D1514

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.CCCCCCCCCCCCCCCCCC(=O)O[Al]

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
InChIKey=OIPZNTLJVJGRCI-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4855863148552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
346.266373177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H39AlO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(octadecanoyloxy)alumanylidene dihydrate

> <JCHEM_LOGP>
7.966000000000002

> <JCHEM_MASS>
346.4814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.396237573235123

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
85.35799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(octadecanoyloxy)alumanylidene dihydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1514

> <NAME>
Aluminium monostearate

> <CAS>
7047-84-9

> <SYNONYMS>
Aluminium monostearic acid; Aluminum monostearate; Aluminum monostearate (JP15/NF); Aluminum, dihydroxide stearate; Aluminum, monostearate; Dibasic aluminum stearate; Dihydroxido(octadecanoato)aluminium; Dihydroxy(stearato)aluminium; Dihydroxy(stearato)aluminum; Dihydroxyaluminium stearate, pure; Dihydroxyaluminum stearate; Stearates; Stearic acid aluminum dihydroxide salt

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205202D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1525

> <DATABASE_NAME>
t3db

> <SMILES>
CO[Al](C)C

> <INCHI_IDENTIFIER>
InChI=1S/CH3O.2CH3.Al/c1-2;;;/h1H3;2*1H3;/q-1;;;+1

> <INCHI_KEY>
InChIKey=BQBCXNQILNPAPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.734975314940586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
88.046878351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9AlO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxydimethylalumane

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
2.0938999999999997

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
88.0845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.153987878388755

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
18.6071

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxydimethylalumane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1525

> <NAME>
Methylaluminoxane

> <CAS>
120144-90-3

> <SYNONYMS>
MAO

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Al  0  0  0  0  0  3  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1528

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C[AlH]CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C4H9.Al.H/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;

> <INCHI_KEY>
InChIKey=AZWXAPCAJCYGIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.362305110317923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.130214049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H19Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-methylpropyl)alumane

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.8228

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
142.218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.485

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisobutylaluminium hydride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1528

> <NAME>
Diisobutylaluminium hydride

> <CAS>
1191-15-7

> <SYNONYMS>
Al-alchili; Al-dIIsobutyl; Aluminum, hydrodiisobutyl- (8CI); Bis(isobutyl)hydroaluminum; Dibal-h; DIIsobutylaluminium hydride; DIIsobutylaluminum; DIIsobutylhydroaluminum; Hydrobis(2-methylpropyl)aluminum; HydrodIIsobutylaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09231419002D          

 16 10  0  0  0  0            999 V2000
   -2.2392    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    1.7998    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7998    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.2549    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.6347    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.4522   -0.6347    0.0000 Al  0  3  0  0  0  0  0  0  0  0  0  0
   -2.9067   -2.2847    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -1.7870   -2.2847    0.0000 Ti  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  6   4  -1   9  -1  13  -1  14   1  15  -1  16   3
M  END
> <DATABASE_ID>
T3D1534

> <DATABASE_NAME>
t3db

> <SMILES>
C.C.[CH3-].[Al+].[Cl-].[Ti+3].[CH-]1C=CC=C1.[CH-]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.2CH4.CH3.Al.ClH.Ti/c2*1-2-4-5-3-1;;;;;;/h2*1-5H;2*1H4;1H3;;1H;/q2*-1;;;-1;+1;;+3/p-1

> <INCHI_KEY>
InChIKey=DAACJUOBIIIHLU-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.062663873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21AlClTi

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
titanium(3+) ion λ¹-alumanylium bis(cyclopenta-2,4-dien-1-ide) bis(methane) chloride methanide

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
287.607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22698850520882

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
titanium(3+) ion λ¹-alumanylium bis(cyclopentadienide) bis(methane) chloride methanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1534

> <NAME>
Tebbe's reagent

> <CAS>
67719-69-1

> <SYNONYMS>
mu-Chloro[di(cyclopenta-2,4-dien-1-yl)]dimethyl(mu-methylene)titaniumaluminum; Tebbe reagent

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  7  6  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1535

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Al](CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5.Al/c3*1-2;/h3*1H2,2H3;

> <INCHI_KEY>
InChIKey=VOITXYVAKOUIBA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.551352866381793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.098913921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethylalumane

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
2.8840000000000003

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
114.1648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.0407

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylaluminium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1535

> <NAME>
Triethylaluminium

> <CAS>
97-93-8

> <SYNONYMS>
Aluminumtriethanide; ATE; TEA; Triethylalane; Triethylaluminum solution

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1536

> <DATABASE_NAME>
t3db

> <SMILES>
C[Al](C)C

> <INCHI_IDENTIFIER>
InChI=1S/3CH3.Al/h3*1H3;

> <INCHI_KEY>
InChIKey=JLTRXTDYQLMHGR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.794213914105207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.051963729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethylalumane

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.1790000000000003

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
72.0851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
16.6473

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylaluminium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1536

> <NAME>
Trimethylaluminium

> <CAS>
75-24-1

> <SYNONYMS>
(CH3)3Al; Aluminum trimethanide; Aluminum trimethyl; TMA; Trimethylalane; Trimethylaluminum solution

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205202D          

 34 39  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 25 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1537

> <DATABASE_NAME>
t3db

> <SMILES>
O([Al](OC1=C2N=CC=CC2=CC=C1)OC1=C2N=CC=CC2=CC=C1)C1=C2N=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C9H7NO.Al/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=TVIVIEFSHFOWTE-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.05037293974465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
459.116354898

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H18AlN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{[bis(quinolin-8-yloxy)alumanyl]oxy}quinoline

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
6.138399999999999

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MASS>
459.4317

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.749327071076659

> <JCHEM_POLAR_SURFACE_AREA>
66.36

> <JCHEM_REFRACTIVITY>
122.23740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{[bis(quinolin-8-yloxy)alumanyl]oxy}quinoline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1537

> <NAME>
Tris(8-hydroxyquinolinato)aluminium

> <CAS>
2085-33-8

> <SYNONYMS>
8-Hydroxyquinoline aluminum salt; Alq3; Aluminium tris(quinolin-8-olate); Aluminum 8-hydroxyquinolinate; Aluminum oxinate; Tris-(8-hydroxyquinolinato)aluminum; Tris-(8-hydroxyquinoline)aluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 55 54  0  0  0  0            999 V2000
   11.4315  -32.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -29.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026  -28.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -28.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -27.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -27.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -26.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -25.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -25.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -24.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -23.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -23.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -22.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -22.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -22.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -21.3315    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -20.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -19.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -19.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -18.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -20.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947  -19.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -19.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -18.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1547

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[Al](OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C16H32O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*2-15H2,1H3,(H,17,18);/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=PZWDHVKNXVLHOV-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
105.55325095163006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
792.678754149

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H93AlO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(hexadecanoyloxy)alumanyl hexadecanoate

> <ALOGPS_LOGP>
10.76

> <JCHEM_LOGP>
17.420200000000005

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MASS>
793.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115493459708581

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
228.46800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(hexadecanoyloxy)alumanyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1547

> <NAME>
Aluminum palmitate

> <CAS>
555-35-1

> <SYNONYMS>
Aluminium tripalmitate; Aluminum palmitic acid; Aluminum stearate palmitate; Hexadecanoic acid, aluminum salt; Palmitic acid, aluminum salt; Sodium palmitate

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Food Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 61 60  0  0  0  0            999 V2000
   19.7624   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   13.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    9.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    9.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    8.9349    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    7.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    8.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1388    6.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1548

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)O[Al](OC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*10-9+;

> <INCHI_KEY>
InChIKey=IKCOOALACZVGLI-IRIXQLDCSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
115.49352588133618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
870.725704341

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C54H99AlO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(9E)-octadec-9-enoyloxy]alumanyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.92

> <JCHEM_LOGP>
19.017400000000002

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MASS>
871.3418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115493459708646

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
259.4238

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum oleate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1548

> <NAME>
Aluminum oleate

> <CAS>
688-37-9

> <SYNONYMS>
9-Octadecenoic acid (Z)-, aluminum salt; 9-Octadecenoic acid, (Z)-, aluminum salt (3:1); Aluminium trioleate; Aluminum oleic acid; Aluminum trioleate; Oleic acid, aluminum salt

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 11 11  0  0  0  0            999 V2000
   -0.9678   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.7542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
M  RAD  2   5   2  11   2
M  END
> <DATABASE_ID>
T3D1551

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Al]1(Cl)[Cl][Al](CC)(CC)[Cl]1

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5.2Al.ClH.2Cl/c3*1-2;;;;;/h3*1H2,2H3;;;1H;;/q;;;;+1;;;/p-1

> <INCHI_KEY>
InChIKey=WVXXAYXXQRNBFP-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.812310431826138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
245.987010483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15Al2Cl3

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
5.3949

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
247.505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
49.8292

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1551

> <NAME>
Ethylaluminum sesquichloride

> <CAS>
12075-68-2

> <SYNONYMS>
Di-m-chlorido(chloro)triethyldialuminum; Sesquiethylaluminum chloride; Trichlorotriethyldialuminium; Trichlorotriethyldialuminum; Triethylaluminum sesquichloride; Triethyldialuminum trichloride; Triethyltrichlorodialuminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 20 21  0  0  0  0            999 V2000
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0144

> <DATABASE_NAME>
t3db

> <SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

> <INCHI_KEY>
InChIKey=UOAMTSKGCBMZTC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08378685340655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
367.909603445

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9Cl5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.558430721

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MASS>
370.486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.028857494180365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.535777732045507

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
86.81139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicofol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0144

> <NAME>
Dicofol

> <CAS>
115-32-2

> <SYNONYMS>
1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethanol; 1,1-Bis(chlorophenyl)-2,2,2-trichloroethanol; 1,1-Bis(p-Chlorophenyl)-2,2,2-trichloroethanol; 1,1-bis-(chlorophenyl)-2,2,2-trichloroethanol; 1,1-Bis-(p-chlorophenyl)-2,2,2-trichloroethanol; 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol; 2,2,2-Trichloro-1,1-bis(p-chlorophenyl)ethanol; 2,2,2-Trichloro-1,1-di(4-chlorophenyl)ethanol; 2,2,2-Trichloro-1,1-di-(4-chlorophenyl)ethanol; 4,4'-Dichloro-.alpha.-(trichloromethyl)benzhydrol; 4,4'-Dichloro-a-(trichloromethyl)benzhydrol; 4,4'-Dichloro-alpha-(trichloromethyl)benzhydrol; 4-chloro-alpha-(4-Chlorophenyl)-alpha-(trichloromethyl)benzenemethanol; Acarin; Bis(chlorophenyl)-2,2,2-trichl oroethanol; Bis(chlorophenyl)-2,2,2-trichloroethanol; Carbax; Carbox; Cekudifol; Decofol; Di-(p-chlorophenyl)trichloromethylcarbinol; Dichlorokelthane; Dicomite; DTMC; Fumite dicofol; Hifol; Hilfol; Keltane; Kelthane; Kelthane a; Kelthane dust base; Kelthanethanol; Kelthone; Mifol; Milbol; Mitigan; p,p'-di cofol; p,p'-dicofol; p,p'-kelthane; p,p-dicofol; Para,para'-kelthane; Tricofol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

  8  8  0  0  0  0            999 V2000
    0.4125   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.3116    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  RAD  2   3   2   8   2
M  END
> <DATABASE_ID>
T3D1552

> <DATABASE_NAME>
t3db

> <SMILES>
C[Al]1[Br][Al](C)(C)(Br)[Br]1

> <INCHI_IDENTIFIER>
InChI=1S/3CH3.2Al.BrH.2Br/h3*1H3;;;1H;;/q;;;;+1;;;/p-1

> <INCHI_KEY>
InChIKey=UEALFILXPNDTNM-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77612089213352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
335.788515111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9Al2Br3

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
4.555399999999999

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
338.779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.801899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1552

> <NAME>
Methyl aluminum sesquibromide

> <CAS>
12263-85-3

> <SYNONYMS>
Methylaluminum sesquibromide; Tribromotrimethyldialuminium; Tribromotrimethyldialuminum

> <TYPES>
Inorganic Compound; Aluminum Compound; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1553

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Al](Cl)CC

> <INCHI_IDENTIFIER>
InChI=1S/2C2H5.Al.ClH/c2*1-2;;/h2*1H2,2H3;;1H/q;;+1;/p-1

> <INCHI_KEY>
InChIKey=YNLAOSYQHBDIKW-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.850890223261993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
120.028641468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10AlCl

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorodiethylalumane

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.1513

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
120.557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
27.1381

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylaluminium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1553

> <NAME>
Chlorodiethyaluminum

> <CAS>
96-10-6

> <SYNONYMS>
Aluminum diethyl monochloride; Chloro diethyl aluminum; Chloro(diethyl)aluminium; Chloro(diethyl)aluminum; Chlorodiethylaluminum; DEAC; DEAK; Diethylaluminium chloride; Diethylaluminum chloride; Diethylaluminum chloride solution; Diethylaluminum monochloride; Diethylchloroaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 10  9  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1554

> <DATABASE_NAME>
t3db

> <SMILES>
CCO[Al](OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5O.Al/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3

> <INCHI_KEY>
InChIKey=JPUHCPXFQIXLMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.90069086749292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.083657787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15AlO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethoxyalumane

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.8525999999999998

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MASS>
162.163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2660099512357

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
35.3865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum ethoxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1554

> <NAME>
Aluminum ethylate

> <CAS>
555-75-9

> <SYNONYMS>
Aluminium triethanolate; Aluminum ethoxide; Aluminum ethylic acid; Aluminum tri(ethanolate); Aluminum triethanolate; Ethanol, aluminum salt; Ethyl alcohol, aluminum salt; Triethoxyaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416582D          

 61 57  0  0  0  0            999 V2000
   -6.7160    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.9900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3837    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0982   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5271   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9561   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8140   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5284    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9574    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6719   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3863    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1008   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8153    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5297   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2442    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5297   -0.9900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7160   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -2.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -3.8775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5016   -2.8875    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  2  0  0  0  0
 60 58  1  0  0  0  0
M  CHG  4  20  -1  40  -1  60  -1  61   3
M  END
> <DATABASE_ID>
T3D1556

> <DATABASE_NAME>
t3db

> <SMILES>
[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=CEGOLXSVJUTHNZ-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16712810289377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
876.772654533

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C54H105AlO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion trioctadecanoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MASS>
877.3894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion tris(n-octadecanoate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1556

> <NAME>
Aluminium octadecanoate

> <CAS>
637-12-7

> <SYNONYMS>
Aluminium octadecanoic acid; Aluminium stearate; Aluminium trioctadecanoate; Aluminium tristearate; Aluminum (III) stearate; Aluminum octadecanoate; Aluminum stearate; Aluminum trioctadecanoate; Aluminum tristearate; Aluminum(III) stearate; Monoaluminum stearate; Octadecanoic acid, aluminum salt; Stearic acid, aluminum salt

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 25 24  0  0  0  0            999 V2000
   10.6658   11.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   11.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    9.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    6.9829    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1557

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC[Al](CCCCCCCC)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C8H17.Al/c3*1-3-5-7-8-6-4-2;/h3*1,3-8H2,2H3;

> <INCHI_KEY>
InChIKey=LFXVBWRMVZPLFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
52.557476131976514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
366.380615073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H51Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trioctylalumane

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
10.2343

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MASS>
366.6433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
113.62769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-n-octylaluminium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1557

> <NAME>
Tri-n-ocylaluminum

> <CAS>
1070-00-4

> <SYNONYMS>
Tri-n-octylaluminum; Tri-N-ocylaluminum; Trioctylaluminium; Trioctylaluminum; Trioctylaluminum solution

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 13 12  0  0  0  0            999 V2000
    5.3329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1558

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Al](CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9.Al/c3*1-3-4-2;/h3*1,3-4H2,2H3;

> <INCHI_KEY>
InChIKey=SQBBHCOIQXKPHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.008885033500746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
198.192814305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27Al

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributylalumane

> <ALOGPS_LOGP>
7.15

> <JCHEM_LOGP>
5.478700000000001

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MASS>
198.3243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.415699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-n-butylaluminium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1558

> <NAME>
Tri-n-butylaluminum

> <CAS>
16-70-7

> <SYNONYMS>
Adosar; Adozelesin; Ferrocytochrome c2; Tri-N-butylaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 19 18  0  0  0  0            999 V2000
    7.9993    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    5.0309    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1559

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCC[Al](CCCCCC)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C6H13.Al/c3*1-3-5-6-4-2;/h3*1,3-6H2,2H3;

> <INCHI_KEY>
InChIKey=ORYGRKHDLWYTKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73595429294541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
282.286714689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H39Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihexylalumane

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
7.856500000000001

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MASS>
282.4838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
86.02169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-n-hexylaluminium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1559

> <NAME>
Tri-n-hexylaluminum

> <CAS>
1116-73-0

> <SYNONYMS>
Tri-N-hexylaluminum; Trihenylaluminum; Trihexylalane; Trihexylaluminium; Trihexylaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204552D          

 61 60  0  0  0  0            999 V2000
   26.6644   31.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   30.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   29.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   29.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   28.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   28.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   27.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   26.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   26.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   25.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   24.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   24.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   23.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   23.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   22.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   21.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   21.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   20.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   19.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   19.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   18.6947    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   18.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   17.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   15.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   18.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   17.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   17.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   15.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   14.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   13.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1560

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C20H41.Al/c3*1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;/h3*1,3-20H2,2H3;

> <INCHI_KEY>
InChIKey=FNZVPOPUGCLHJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
130.04047267375455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
870.944017377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H123Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triicosylalumane

> <ALOGPS_LOGP>
11.00

> <JCHEM_LOGP>
24.501099999999997

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MASS>
871.6002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
279.2637

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triicosylalumane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1560

> <NAME>
Trieicosylaluminum

> <CAS>
1529-57-3

> <SYNONYMS>
Tri(eicosyl) aluminum; TrIIcosylaluminium; TrIIcosylaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 43 42  0  0  0  0            999 V2000
   18.6651   21.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   21.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   20.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   19.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   19.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   18.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   17.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   16.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   16.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   15.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   14.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   12.8388    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1561

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C14H29.Al/c3*1-3-5-7-9-11-13-14-12-10-8-6-4-2;/h3*1,3-14H2,2H3;

> <INCHI_KEY>
InChIKey=JVIKNVRZMNQFFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
91.28379064424816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
618.662316225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H87Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritetradecylalumane

> <ALOGPS_LOGP>
10.99

> <JCHEM_LOGP>
17.3677

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MASS>
619.1217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
196.4457

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritetradecylalumane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1561

> <NAME>
Tritetradecylaluminum

> <CAS>
1529-58-4

> <SYNONYMS>
Tri(tetradecyl) aluminum; Tris(tetradecyl)aluminum; Tritetradecylaluminium

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414342D          

 18 18  0  0  0  0            999 V2000
    1.6500    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0145

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=LCCNCVORNKJIRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.952123533177414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
291.033029765

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14NO5PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-4-nitrophenyl phosphorothioate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.3152064769999994

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
291.261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
73.51

> <JCHEM_REFRACTIVITY>
72.68920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl O-4-nitrophenyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0145

> <NAME>
Parathion

> <CAS>
56-38-2

> <SYNONYMS>
Alkron; Alleron; Aphamite; Aqua 9-Parathion; Aralo; Bladan; Bladen; Corothion; Corthione; Danthion; Deoxynucleoside 5'-triphosphate; Diethyl 4-nitrophenyl phosphorothionate; Diethyl O-p-nitrophenyl phosphorothioate; Diethyl O-p-nitrophenyl phosphorothioic acid; Diethyl p-nitrophenyl thionophosphate; Diethyl p-nitrophenyl thiophosphate; Diethyl para-nitrophenol thiophosphate; Diethyl-p-nitrophenyl monothiophosphate; Diethylparathion; Drexel parathion 8E; Durathion; Ecatox; Ethlon; Ethyl parathion; Ethyl parathion (O,O-diethyl-O-p-nitrophenylthiophosphate); Etilon; Foliclal; Folidol; Folidol e e 605; Folidol e605; Folidol oil; Fosfermo; Fosferno; Fosferno 50; Fosfex; Fosfive; Fosova; Fostern; Fostox; Gearphos; Genithion; Kolphos; Kypthion; Lethalaire g-54; Lirothion; Murfos; Niran; Nitrostygmine; Niuif-100; Nourithion; O,O-Diethyl O-p-nitrophenyl phosphorothioate; O,O-Diethyl O-p-nitrophenyl phosphorothioic acid; O,O-Diethyl-O-(p-nitrophenyl)thionophosphate; Oleofos 20; Oleoparaphene; Oleoparathion; OMS 19; Orthophos; p-Nitrophenol O-ester with O,O-diethylphosphorothioate; p-Nitrophenol O-ester with O,O-diethylphosphorothioic acid; PAC; Pacol; Panthion; Paradust; Paramar; Paramar 50; Paraphos; Parathene; Parathion-E; Parawet; Parthion; Penncap e; Pestox plus; Pethion; Phoskil; Phosphemol; Phosphenol; Phosphorothioate; Phosphorothioic acid; Phosphorothioic acid O,O-diethyl-O-(4-nitrophenyl) ester; Phosphostigmine; Rhodiasol; Rhodiatox; Rhodiatrox; Selephos; Soprathion; Stabilized ethyl parathion; Stathion; Strathion; Sulfos; Super rodiatox; T-47; Thiomex; Thionspray No.84; Thiophos 3422; Tiofos; Vapophos; Viran; Vitrex

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Organophosphate; Ester; Pollutant; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 49 48  0  0  0  0            999 V2000
   21.3315   24.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   24.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171   23.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   23.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026   22.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   21.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   20.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   20.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   19.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   19.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   18.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   18.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   17.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   16.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   16.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   15.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   14.7908    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   14.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013   13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   14.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302   13.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447   12.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   11.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1563

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C16H33.Al/c3*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h3*1,3-16H2,2H3;

> <INCHI_KEY>
InChIKey=NHADXUOUFVKVEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
104.23368271691032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
702.756216609

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H99Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihexadecylalumane

> <ALOGPS_LOGP>
11.04

> <JCHEM_LOGP>
19.7455

> <ALOGPS_LOGS>
-8.15

> <JCHEM_MASS>
703.2812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
224.05169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihexadecylalumane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1563

> <NAME>
Trihexadecylaluminum

> <CAS>
1726-65-4

> <SYNONYMS>
Tri(hexadecyl) aluminum; Trihexadecylaluminium

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 31 30  0  0  0  0            999 V2000
   13.3322   15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   14.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   13.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   13.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   12.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   12.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    8.9349    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1564

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCC[Al](CCCCCCCCCC)CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C10H21.Al/c3*1-3-5-7-9-10-8-6-4-2;/h3*1,3-10H2,2H3;

> <INCHI_KEY>
InChIKey=USJZIJNMRRNDPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
65.53766493958688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
450.474515457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H63Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(decyl)alumane

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
12.6121

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MASS>
450.8028

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
141.2337

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(decyl)alumane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1564

> <NAME>
Tri-n-decylaluminum

> <CAS>
1726-66-5

> <SYNONYMS>
Tri-1-decylaluminum; Tri-N-decylaluminum; Tridecylaluminium; Tridecylaluminum; Tris(decyl)aluminum; Tris(n-decyl)aluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1565

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C[Al](Cl)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C4H9.Al.ClH/c2*1-4(2)3;;/h2*4H,1H2,2-3H3;;1H/q;;+1;/p-1

> <INCHI_KEY>
InChIKey=HQMRIBYCTLBDAK-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.551920305696804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
176.091241724

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18AlCl

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chlorobis(2-methylpropyl)alumane

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.894100000000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
176.663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.1293

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisobutylaluminium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1565

> <NAME>
Bis(isobutyl)aluminum chloride

> <CAS>
1779-25-5

> <SYNONYMS>
Chloro(dIIsobutyl)aluminum; Chlorobis(2-methylpropyl)aluminum; ChlorodIIsobutylaluminium; ChlorodIIsobutylaluminum; Dibac; DIIsobutylaluminum chloride; DIIsobutylaluminum monochloride; DIIsobutylchloroaluminum

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 16 15  0  0  0  0            999 V2000
    5.3329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1571

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)O[Al](OC(C)CC)OC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9O.Al/c3*1-3-4(2)5;/h3*4H,3H2,1-2H3;/q3*-1;+3

> <INCHI_KEY>
InChIKey=WOZZOSDBXABUFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.205805002042105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
246.177558171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27AlO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(butan-2-yloxy)alumane

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.497699999999999

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
246.3225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.279866164778509

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
62.21490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(sec-butoxy)alumane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1571

> <NAME>
Aluminum butylate

> <CAS>
2269-22-9

> <SYNONYMS>
2-butanol Aluminum Salt; 2-Butanol, aluminum salt; Aluminium tri-sec-butanolate; Aluminum butylic acid; Aluminum s-butoxide; Aluminum sec-butoxide; Aluminum tri-sec-butylate

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 15 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pd  0  2  0  0  0  0  0  0  0  0  0  0
    4.4786    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.3062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -4.0996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2357   -3.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -4.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -4.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  3   1   2   4  -1  11  -1
M  END
> <DATABASE_ID>
T3D1573

> <DATABASE_NAME>
t3db

> <SMILES>
[Pd++].CC([O-])=CC(C)=O.CC([O-])=CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H8O2.Pd/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;

> <INCHI_KEY>
InChIKey=JKDRQYIYVJVOPF-FDGPNNRMSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.09221923785292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.992692023

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O4Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
palladium(2+) ion bis(4-oxopent-2-en-2-olate)

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.3444997209999997

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
304.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890059566671807

> <JCHEM_PKA_STRONGEST_BASIC>
-5.47128794551312

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
39.1896

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) ion bis(4-oxopent-2-en-2-olate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1573

> <NAME>
Palladium acetylacetonate

> <CAS>
24-61-4

> <SYNONYMS>
Palladium(II) 2,4-pentanedionate; Palladium(II) acetylacetonate

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0146

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H

> <INCHI_KEY>
InChIKey=QPFMBZIOSGYJDE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.432727311798638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
165.891060892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2-tetrachloroethane

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.837905157333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
167.849

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2-tetrachloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0146

> <NAME>
1,1,2,2-Tetrachloroethane

> <CAS>
79-34-5

> <SYNONYMS>
1,1,2,2-Tetrachloraethan; 1,1,2,2-Tetrachlorethane; 1,1-Dichloro-2, 2-dichloroethane; 1,1-Dichloro-2,2-dichloroethane; Acetylene tetrachloride; Bonoform; Cellon; Cellon, bonoform; Dichloro 2,2 dichloroethane; Ethane,1,1,2,2-Tetrachloro; S-tetrachloroethane; SYM-tetrachloroethane; Symmetrical tetrachloroethane; Tetrachlorethane; Tetrachloroethane; Westrol; Westron

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Solvent; Pesticide; Refrigerant; Pollutant; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205442D          

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    1.2371    2.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1579

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)[Pd](P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/4C18H15P.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4*1-15H;/q;;;;-4/p+4

> <INCHI_KEY>
InChIKey=KCAOQNVLPCNWSX-UHFFFAOYSA-R

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
113.50391003372104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1158.299331183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C72H64P4Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triphenyl[tris(triphenyl-λ⁵-phosphanyl)palladio]-λ⁵-phosphane

> <ALOGPS_LOGP>
11.30

> <JCHEM_LOGP>
19.1224

> <ALOGPS_LOGS>
-8.71

> <JCHEM_MASS>
1159.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
329.69160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenyl[tris(triphenyl-λ⁵-phosphanyl)palladio]-λ⁵-phosphane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1579

> <NAME>
Tetrakis(triphenylphosphine)palladium(0)

> <CAS>
14221-01-3

> <SYNONYMS>
Palladium tetrakis-(triphenylphosphine); Palladium-tetrakis(triphenylphosphine); Palladium-tetrakis(triphenylphosphine) polymer-bound; Palladium-tetrakis(triphenylphosphine), polymer-bound; Tetra(triphenylphosphine)palladium; Tetrakis(triphenylphosphine)palladium polymer-bound; Tetrakis(triphenylphosphine)palladium, polymer-bound

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Palladium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205442D          

 37 40  0  0  0  0            999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1583

> <DATABASE_NAME>
t3db

> <SMILES>
O([Pd]OC(\C=C\C1=CC=CC=C1)\C=C\C1=CC=CC=C1)C(\C=C\C1=CC=CC=C1)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C17H15O.Pd/c2*18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;/h2*1-14,17H;/q2*-1;+2/b2*13-11+,14-12+;

> <INCHI_KEY>
InChIKey=JLGCHXPSSHOWRL-SVLSSHOZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.06997024757511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
576.128063291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H30O2Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis({[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-yl]oxy})palladium

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
10.753

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MASS>
577.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3137160050620285

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
153.159

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis({[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-yl]oxy})palladium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1583

> <NAME>
Bis(1,5-diphenyl-1,4-pentadien-3-one) palladium(0)

> <CAS>
32005-36-0

> <SYNONYMS>
1,5-Diphenyl-1,4-pentadien-3-one Palladium Complex; Bis(1,5-diphenyl-1,4-pentadien-3-one)palladium; Bis(dibenzylideneacetonato)palladium; Bis(dibenzylideneacetone)palladium; Bis(η4-Dibenzylideneacetone)palladium; Bis[(1,2,4,5-η)-1,5-diphenyl-1,4-pentadien-3-one]palladium

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Palladium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205212D          

 15 14  0  0  0  0            999 V2000
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1584

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)\C=C(\C)O[Pd][O]=[C](C)=CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2.C5H7O2.Pd/c2*1-4(6)3-5(2)7;/h3,6H,1-2H3;3H,1-2H3;/q;;+1/p-1/b4-3-;;

> <INCHI_KEY>
InChIKey=AOXHRGUNUJXCLQ-GSBNXNDCSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.797361284568886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.992692023

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O4Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O2-({[(2Z)-4-oxopent-2-en-2-yl]oxy}palladio)pent-2-ene-2,4-dione

> <ALOGPS_LOGP>
1.07

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
304.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
77.50999999999999

> <JCHEM_REFRACTIVITY>
66.30579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O2-({[(2Z)-4-oxopent-2-en-2-yl]oxy}palladio)pent-2-ene-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1584

> <NAME>
Bis(2,4-pentanedionato) palladium(II)

> <CAS>
14024-61-4

> <SYNONYMS>
Bis(2,4-pentanedionato)palladium; Palladium (II) di(4-oxopent-2-en-2-oate); Palladium acetyl acetonate; Palladium acetylacetonate; Palladium bis(2,4-pentanedionate); Palladium bis(acetoacetonate); Palladium bis(acetylacetonate); Palladium diacetylacetonate; Palladium(II) 2,4-pentanedionate; Palladium(II) acetylacetonate; Palladium, bis(2,4-pentanedionato)- (8CI); Palladium, bis(2,4-pentanedionato-O,O')-, (SP-4-1)- (9CI)

> <TYPES>
Organic Compound; Palladium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413472D          

 18 19  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0014

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H

> <INCHI_KEY>
InChIKey=BTAGRXWGMYTPBY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
30.937842693640732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(2,3,4-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.33

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(2,3,4-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0014

> <NAME>
Aroclor 1260

> <CAS>
11096-82-5

> <SYNONYMS>
2,2',3,3',4,4'-hexachloro-1,1'-Biphenyl; 2,3,4,2',3',4'-Hexachlorobiphenyl; Arochlor 1260; Chlorodiphenyl; Clophen A 60; Phenoclor DP6; Polychlorinated biphenyl (aroclor 1260); Polychlorinated biphenyl 1260

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205442D          

 41 46  0  0  0  0            999 V2000
   -1.7605    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.2375    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1587

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Pd](Cl)(P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C18H15P.2ClH.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;/h2*1-15H;2*1H;

> <INCHI_KEY>
InChIKey=ILBDOZRDKNIJBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
63.45652536456243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
702.039112549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H32Cl2P2Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[dichloro(triphenyl-λ⁵-phosphanyl)palladio]triphenyl-λ⁵-phosphane

> <ALOGPS_LOGP>
9.21

> <JCHEM_LOGP>
10.8302

> <ALOGPS_LOGS>
-8.57

> <JCHEM_MASS>
703.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
177.11839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[dichloro(triphenyl-λ⁵-phosphanyl)palladio]triphenyl-λ⁵-phosphane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1587

> <NAME>
trans-Dichlorobis-(triphenylphosphine) palladium(II)

> <CAS>
965-03-2

> <SYNONYMS>
Dichlorobis(triphenylphosphine)palladium(II); Palladium(II)bis(triphenylphosphine) dichloride

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Palladium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205222D          

 11 10  0  0  0  0            999 V2000
   -0.7145    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939   -0.7622    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.0779    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    0.7622    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.0317    1.0779    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  4   6  -1   7  -1  10  -1  11  -1
M  END
> <DATABASE_ID>
T3D1589

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Pd]Cl.C1C[C-]=[C-]CC[C-]=[C-]1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8.2ClH.Pd/c1-2-4-6-8-7-5-3-1;;;/h1-2,7-8H2;2*1H;/q-4;;;+2/p-2

> <INCHI_KEY>
InChIKey=YVMUTMYXFQTYIO-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.877242464315053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.903788757

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_FORMULA>
C8H8Cl2Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cycloocta-1,5-diene-1,2,5,6-tetraide; dichloropalladium

> <JCHEM_LOGP>
2.8327060066666667

> <JCHEM_MASS>
281.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.203999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cycloocta-1,5-diene-1,2,5,6-tetraide; palladium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1589

> <NAME>
Dichloro(1,5-cyclooctadiene) palladium(II)

> <CAS>
12107-56-1

> <SYNONYMS>
Cycloocta-1,5-diene dichloropalladium; Dichloro(1,5-cyclooctadiene)palladium

> <TYPES>
Organic Compound; Palladium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204152D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0148

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

> <INCHI_KEY>
InChIKey=JLYXXMFPNIAWKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60307791856956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.860066434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
290.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lindane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0148

> <NAME>
Hexachlorocyclohexane, technical Grade

> <CAS>
608-73-1

> <SYNONYMS>
(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane; (1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1R,2R,3S,4S,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1s,2R,3R,4s,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; 1,2,3,4,5,6-Hexachlorocyclohexane; 1,2,3,4,5,6-Hexachlorocyclohexane (all stereo isomers); 1,2,3,4,5,6-Hexachlorocyclohexane gamma isomer; 1,2,3,4,5,6-hexachlorocyclohexane, alpha isomer; 1,2,3,4,5,6-Hexachlorocyclohexane, gamma-isomer; 1a,2a,3b,4a,5b,6b-hexachlorocyclohexane; 1a,2b,3a,4b,5a,6b-hexachlorocyclohexane; Aalindan; Aficide; Agrocide; Agrocide III; Agrocide WP; Agronexit; alpha-1,2,3,4,5,6-Hexachlorocyclohexane; Alpha-benzene hexachloride; Alpha-benzenehexachloride; Alpha-hexachloran; Alpha-hexachlorane; Alpha-hexachlorocyclohexane; Alpha-lindane; Am eisenatod; Ameisenatod; Ameisenmittel merck; Ameisentod; Aparasin; Aphtiria; Aphtitria; Aplidal; Arbitex; Arcotal s; Benhexachlor; Benhexol; bentox 10; Benzanex; Benzene hexachloride; Benzene hexachloride (ambiguous); Benzene hexachloride (BHC); Benzene hexachloride, all isomers; Benzene hexachloride-alpha-isomer; Benzene hexachloride-gamma isomer; Benzene hexachloride-gamma-isomer; Benzene-1,2,3,4,5,6-hexachloride ((Ambiguous); Benzene-cis-hexachloride; Benzene-trans-hexachloride; Benzenehexachloride, mixed isomers; Benzenehexachloride-alpha-isomer; Benzex; beta-1,2,3,4,5,6-Hexachlorocyclohexane; Celanex; Chinoin brand of lindane; Chloresene; Codechine; Cyclohexane, 1,2,3,4,5,6-hexachloro-, alpha-isomer; Delitex; delta-1,2,3,4,5,6-Hexachlorocyclohexane; Delta-benzene hexachloride; Delta-benzenehexachloride; Delta-BHC; Delta-HCH; Delta-hexachlorocyclohexane; Delta-lindane; Detmol extract; Detmol-extrakt; Devoran; Dol granule; Dolmix; Drill tox-spezial aglukon; Drilltox-spezial aglukon; Entomoxan; Epsilon HCH; Epsilon-benzenehexachloride; Epsilon-HCH; Epsilon-hexachlorocyclohexane; Eso derm; Esoderm; Exagama; Fenoform forte; Forlin; Forst-nexen; Gallogama; Gamacarbatox; Gamaphex; Gamene; Gamiso; Gamma benzene hexachloride; Gamma hexachlor; Gamma hexachlorocyclohexane; gamma-1,2,3,4,5,6-Hexachlorocyclohexane; Gamma-benzene hexachloride; Gamma-benzenehexachloride; Gamma-benzohexachloride; Gamma-col; Gamma-hexachlorane; Gamma-hexachlorcyclohexanum; Gamma-hexachlorobenzene; Gamma-hexachlorocyclohexane; Gamma-linda ne; Gamma-lindane; Gamma-mean 400; Gamma666; Gammahexa; Gammahexane; Gammalin; Gammaterr; Gammex; Gammexane; Gammopaz; Gamtox; Geobilan; Gexane; Gyben; Heclotox; Hecoltox; Hexablanc; Hexachlor; Hexachloran; Hexachlorane; Hexachloride, benzene; Hexachloride, gamma-benzene; Hexachlorocyclohexane; Hexachlorocyclohexane, gamma isomer; Hexachlorocyclohexane, gamma-isomer; Hexachlorocyclohexane, technical; Hexachlorocyclohexane, technical grade; Hexachlorocyclohexane-alpha; Hexachlorocyclohexane-beta; Hexachlorocyclohexanes; Hexachlorzyklohexan; Hexaklor; Hexamul; Hexapoudre; Hexatox; Hexaverm; Hexcidum; Hexicide; Hexyclan; Hexylan; Hilbeec h; Hilbeech; Hortex; Inexit; Infectopharm brand of lindane; Insecticide, BHC; Isatox; Isot ox; Isotox; Jacutin; Kokotine; Kwell; Kwell-r; Lacco hi lin; Lasochron; Lendine; Lentox; Lidenal; Lindafor; Lindagam; Lindagrain; Lindagranox; Lindalo; Lindam ul; Lindamul; Lindane (benzene hexachloroide-gamma isomer); Lindane (gamma-HCH); Lindapoudre; Lindaterra; Lindatox; Lindex; Lindosep; Lintox; Linvur; Lorexane; Mglawik l; Mixture name; Mszycol; Neo-scabicidol; Nexen FB; Nexen-FB; Nexi t-stark; Nexit; Nexit-stark; Nexol-e; Nicochloran; Novigam; Novigan; Omnitox; Ovadziak; Owadziak; Pedraczak; Pflanzol; Pharmascience brand of lindane; PMS lindane; PMS-lindane; Pmslindane; Quellada; Sang gamma; Scabecid; Scabene; Scabisan; Silvanol; Spritz-rapidin; Spritzlindane; Spruehpflanzol; Stiefel brand of lindane; Streunex; Submar; T-HCH; TBH; Technical HCH; Technical hexachlorocyclohexane; Tetocid; Trans-alpha-benzenehexachloride; Tri-6; Trives-t; Verindal ultra; Viton

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241205222D          

 13  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.0625    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1596

> <DATABASE_NAME>
t3db

> <SMILES>
N.N.N.N.OC(=O)O[Pd]OC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2CH2O3.4H3N.Pd/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);4*1H3;/q;;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=QYYPTZGPXKUKRM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.956942548494549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.994817287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H14N4O6Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxyoxy)palladio hydrogen carbonate tetraamine

> <JCHEM_LOGP>
1.0737999999999999

> <JCHEM_MASS>
296.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.743114915894828

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.140569292668362

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
17.1412

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(carboxyoxy)palladio hydrogen carbonate tetraamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1596

> <NAME>
Tetraammine palladium hydrogen carbonate

> <CAS>
134620-00-1

> <SYNONYMS>
Palladium(2+), Tetraammine-, (sp-4-1)-, Carbonate (1:2); Tetraammine palladium hydrogen carbonic acid

> <TYPES>
Organic Compound; Amine; Palladium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205442D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1599

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Ag]

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.Ag/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1

> <INCHI_KEY>
InChIKey=CQLFBEKRDQMJLZ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.856650157984468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
165.91839736

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3AgO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
argentio acetate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.17670000000000002

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MASS>
166.9122

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.615194819242814

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
11.7161

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silver acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1599

> <NAME>
Silver acetate

> <CAS>
563-63-3

> <SYNONYMS>
Silver acetic acid; Silver monoacetate; Silver(I) acetate; Sodium acetate; Sodium acetate, anhydrous or trihydrate

> <TYPES>
Organic Compound; Pesticide; Silver Compound; Organometallic; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205222D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1602

> <DATABASE_NAME>
t3db

> <SMILES>
[Ag]OC(=O)O[Ag]

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.2Ag/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2

> <INCHI_KEY>
InChIKey=KQTXIZHBFFWWFW-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.4728315380420804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
273.794929906

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CAg2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diargentio carbonate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
0.4081

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MASS>
275.7453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3738739661100805

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
7.643

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silver carbonate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1602

> <NAME>
Silver carbonate

> <CAS>
534-16-7

> <SYNONYMS>
Carbonic acid (acd/name 4.0); Carbonic acid, disilver(1+) salt; Carbonic acid, silver salt; Disilver carbonate; Fetizon's reagent; Silver carbonate (2:1); Silver carbonate Ag2CO3; Silver carbonic acid; Silver(1) carbonate

> <TYPES>
Inorganic Compound; Organic Compound; Silver Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416092D          

 18 19  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0151

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H

> <INCHI_KEY>
InChIKey=JWBOIMRXGHLCPP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
29.934789410111513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
317.953661148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.110364791333334

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MASS>
320.041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.9654

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitotane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0151

> <NAME>
O,P'-DDD

> <CAS>
53-19-0

> <SYNONYMS>
Lisodren; Lysodren; Mitotan; Mitotane; Mitotano; Mitotanum; O,P'-ddd; Opeprim

> <TYPES>
Organic Compound; Organochloride; Pesticide; Drug; Antineoplastic Agent, Hormonal; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 17 18  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0152

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(CC2=CC=C(N)C(Cl)=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2

> <INCHI_KEY>
InChIKey=IBOFVQJTBBUKMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.738569721264057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
266.037753808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12Cl2N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-amino-3-chlorophenyl)methyl]-2-chloroaniline

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.6152772876666663

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
267.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0975125919051716

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
74.80560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0152

> <NAME>
4,4'-Methylenebis(2-chloroaniline)

> <CAS>
101-14-4

> <SYNONYMS>
2,2'-dichloro-4,4'-methylendianiline; 2,2'Dichloro-4,4'-methylene dianiline; 3,3'-Dichloro-4, 4'-diaminodiphenylmethane; 3,3'-Dichloro-4,4'-diaminodiphenyl methane; 3,3'-Dichloro-4,4'-Diaminodiphenylmethane; 4'-Methylenebiso-chloroaniline; 4, {4'-Methylenebis[o-chloroaniline]}; 4,4'-Diamino-3, 3'-(dichlorodiphenyl)methane; 4,4'-Diamino-3,3'-(dichlorodiphenyl)methane; 4,4'-Diamino-3,3'-dichlorodiphenyl methane; 4,4'-Diamino-3,3'-dichlorodiphenylmethane; 4,4'-Methylene bis(2-chloroaniline); 4,4'-Methylene(bis)-chloroaniline; 4,4'-Methylene-bis(2-chloroaniline); 4,4'-Methylene-bis-(2-chloroaniline); 4,4'-Methylene-bis-2-chloroaniline; 4,4'-Methylenebis(2-chlorobenzenamine); 4,4'-Methylenebis(o-chloroaniline); 4,4'-Methylenebis-(2-Chlorobenzenamine ); 4,4'-Methylenebis-(2-Chlorobenzenamine); 4,4'-Methylenebis-2-chlorobenzenamine; 4,4'-Methylenebiso-chloroaniline; 4,4'-Methylenebis[2-chloroaniline; 4,4'-Methylenebis[2-chloroaniline]; 4,4'-Methylenebis[2-chlorobenzenamine]; 4,4'-Methylenebis[o-chloroaniline]; 4,4-Methylene bis(2-chloroaniline); 4-(4-Amino-3-chlorobenzyl)-2-chlorophenylamine; Bis(3-chloro-4-aminophenyl)methane; Bis(4-amino-3-chlorophenyl)methane; Bis-amine a; Bisamine; Bisamine s; CL-mda; Cuamine m; Cuamine MT; Curalin m; Cyanaset; Di(-4-amino-3-chlorophenyl)methane; Di(4-amino-3-chlorophenyl)methane; Diamet KH; Methylene 4,4'-bis(o-chloroaniline); Methylene bis(chloroaniline); Methylene-4,4'-bis(o-chloroaniline); Methylene-bis-orthochloroaniline; Methylenebis(2-chloroaniline); Methylenebis(3-chloro-4-aminobenzene); Methylenebis(chloroaniline); Methylenebis[3-Chloro-4-aminobenzene]; Millionate m; MOCA; p,p'-methylenebis(a-chloroaniline); p,p'-methylenebis(alpha-chloroaniline); p,p'-methylenebis(o-chloroaniline); p,p'-methylenebis(ortho-chloroaniline); p,p'-methylenebis[.alpha.-chloroaniline]; p,p'-methylenebis[o-chloroaniline]

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Pollutant; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0156

> <DATABASE_NAME>
t3db

> <SMILES>
C=CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

> <INCHI_KEY>
InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.6958421237309125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
54.046950192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
buta-1,3-diene

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.6340245899999997

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
54.0904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.2944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butadiene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0156

> <NAME>
1,3-Butadiene

> <CAS>
106-99-0

> <SYNONYMS>
1,3-Butadien; alpha,gamma-Butadiene; alpha,«gamma»-Butadiene; Biethylene; Bivinyl; Buta-1,3-dieen; Buta-1,3-dien; Buta-1,3-diene; Butadieen; Butadien; Butadiene; CH22CH1CH2CH2; CH2=CHCH=CH2; Divinyl; Erythrene; Pyrrolylene; Vinylethylene

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Pollutant; Metabolite; Lachrymator; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08301402152D          

 13 10  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    0.2169    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.1617   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2178    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.2178    0.0000 V   0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  5   4  -1   9  -1  11  -1  12  -1  13   2
M  END
> <DATABASE_ID>
T3D1641

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].[Cl-].[V++].[CH-]1C=CC=C1.[CH-]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+2/p-2

> <INCHI_KEY>
InChIKey=UMGIRDUNLQIEBM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
7.403081770327302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.961016569

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C10H10Cl2V

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
vanadium(2+) ion bis(cyclopenta-2,4-dien-1-ide) dichloride

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.248

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
252.035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22698850520882

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanadium(2+) ion bis(cyclopentadienide) dichloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1641

> <NAME>
Vanadocene dichloride

> <CAS>
12083-48-6

> <SYNONYMS>
Bis(cyclopentadienyl)vanadium chloride; Bis(cyclopentadienyl)vanadiumchloride; Cl2-vanadocene; Dichloro-bis(.eta.'5-2,4-cyclopentadiene-1-yl)vanadium; Dichlorobis(.eta.5-cyclopenta-2,4-dien-1-yl)vanadium; Dichlorodi-pi-cyclopentadienylvanadium; Dichlorovanadocene

> <TYPES>
Inorganic Compound; Organic Compound; Vanadium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 16 17  0  0  0  0            999 V2000
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1642

> <DATABASE_NAME>
t3db

> <SMILES>
CC1O[V]2(=O)(OC(C)C=C(C)O2)OC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H9O2.O.V/c2*1-4(6)3-5(2)7;;/h2*3-4,7H,1-2H3;;/q2*-1;;+4/p-2/b2*5-3-;;

> <INCHI_KEY>
InChIKey=KEZAGSCYYBZMGP-XQGOTRMOSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.79111130608071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
267.043737297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O5V

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,8,10-tetramethyl-6-oxo-1,5,7,11-tetraoxa-6-vanadaspiro[5.5]undeca-2,8-diene

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.7804000000000006

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
267.1725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.953237128656827

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
55.86450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,8,10-tetramethyl-6-oxo-1,5,7,11-tetraoxa-6-vanadaspiro[5.5]undeca-2,8-diene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1642

> <NAME>
Vanadyl acetylacetonate

> <CAS>
3153-26-2

> <SYNONYMS>
Bis(acetylacetonato)oxovanadium; Bis(acetylacetonato)oxyvanadium; Oxobis(2,4-pentanedionato)vanadium; Oxobis(acetylacetonato)vanadium; Oxobis(pentane-2,4-dionato-O,O')vanadium; Vanadium oxyacetoacetonate; Vanadium, oxobis(2,4-pentanedionato)- (8CI); Vanadyl acetylacetonic acid; Vanadyl bis(2,4-pentanedionate); Vanadyl bis(acetylacetonate)

> <TYPES>
Organic Compound; Vanadium Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

 28 32  0  0  0  0            999 V2000
    1.0033    3.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    0.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088   -1.5004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
  6 28  2  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1649

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=CC(=CC=C23)N=C=S)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H

> <INCHI_KEY>
InChIKey=MHMNJMPURVTYEJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67315139571085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.035793157

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H11NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.902168050333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
389.381

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321630254392272

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013032746123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2808641765646026

> <JCHEM_POLAR_SURFACE_AREA>
88.35000000000001

> <JCHEM_REFRACTIVITY>
108.28300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
FITC

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1649

> <NAME>
Fluorescein isothiocyanate

> <CAS>
27072-45-3

> <SYNONYMS>
2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid; 3',6'-Dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one; 5-FITC; 5-isothiocyanatofluorescein; F5ITC; FITC; FITC isomer 1; Fitc-celite(r); Fluorescein 5(6)-isothiocyanate; Fluorescein 5-isothiocyanate; Fluorescein isothiocyanate isomer 1; Fluorescein isothiocyanate isomer I; Fluorescein isothiocyanate isomer I-celite(r); Fluorescein isothiocyanic acid; Fluorescein-5-isothiocyanat; fluorescein-5-isothiocyanate; Fluoreszein-5-isothiocyanat

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Ester; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  6  5  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
T3D1650

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3

> <INCHI_KEY>
InChIKey=FAGLEPBREOXSAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.970890804521714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
83.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-isocyano-2-methylpropane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
-0.9044493555426119

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
83.1317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18399571578812

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
35.3172

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1650

> <NAME>
tert-Butyl isocyanide

> <CAS>
7188-38-7

> <SYNONYMS>
(CH3)3CNC; 2-Isocyano-2-methylpropane; 2-Methyl-2-isocyanopropane; 2-Methylpropyl isocyanide; Propane, 2-isocyano-2-methyl-; Propane, 2-isocyano-2-methyl- (9CI); T-butyl isocyanide; T-butylisonitrile; TBIN; Tert-butyl isocyanide; Tert-butylisonitrile

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 11 12  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0158

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3

> <INCHI_KEY>
InChIKey=QIMMUPPBPVKWKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.781056993676792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylnaphthalene

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.476143962

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
142.1971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.549400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylnaphthalene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0158

> <NAME>
2-Methylnaphthalene

> <CAS>
91-57-6

> <SYNONYMS>
2-Methylnaphthalene (beta); 2-Naphthylmethyl radical; B-methylnaphthalene; Beta-methyl naphthalenes; Beta-methylnaphthalene; Beta.-methylnaphthalene; Methyl-2-naphthalene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204102D          

 13 13  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
T3D1653

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3

> <INCHI_KEY>
InChIKey=CFOAUYCPAUGDFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.218960442516497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
195.035399227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanomethanesulfonyl-4-methylbenzene

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-0.6940779648759454

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
195.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.737244937892992

> <JCHEM_POLAR_SURFACE_AREA>
38.5

> <JCHEM_REFRACTIVITY>
59.3927

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
TosMIC

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1653

> <NAME>
Toluenesulfonylmethyl isocyanide

> <CAS>
36635-61-7

> <SYNONYMS>
(p-toluenesulphonyl)methyl isocyanide; (p-tolylsulfonyl)methyl isocyanide; 4-Toluenesulfonylmethyl isocyanide; P-toluenesulfonylmethyl isocyanide; Tosmic; Tosylmethyl isocyanide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  6  5  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
T3D1654

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C2F3N/c1-6-2(3,4)5

> <INCHI_KEY>
InChIKey=LKHQVUSYAMWNQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.662184787466891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
94.99828362

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2F3N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoro(isocyano)methane

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
-0.369626151209279

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
95.0233

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.262080665655851

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
18.1187

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoromethylisocyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1654

> <NAME>
Trifluoromethyl isocyanide

> <CAS>
105879-13-8

> <SYNONYMS>
Trifluoro(isocyano)methane; Trifluoro-methyl-azaniumylidyne methane

> <TYPES>
Organic Compound; Cyanide Compound; Organofluoride; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1659

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H

> <INCHI_KEY>
InChIKey=DGTNSSLYPYDJGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.696872682281988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
119.037113787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanatobenzene

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.8828014586666666

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
119.1207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.775267366309488

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
35.129999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl isocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1659

> <NAME>
Phenyl isocyanate

> <CAS>
103-71-9

> <SYNONYMS>
Additive ti; Benzene,isocyanate; Carbanil; Fenylisokyanat; Isocyanatobenzene; Isocyanic acid, phenyl ester; Isocyanic acid, phenyl ester (8ci); Karbanil; Mondur p; Phenyl carbonimide; Phenyl ester OF isocyanic acid; Phenyl isocyanic acid; Phenylcarbimide; PHNCO; PI

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  7  6  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1660

> <DATABASE_NAME>
t3db

> <SMILES>
ClS(=O)(=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/CClNO3S/c2-7(5,6)3-1-4

> <INCHI_KEY>
InChIKey=WRJWRGBVPUUDLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.231441361376321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
140.928741268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CClNO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(chlorosulfonyl)imino]methanone

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.3505339436666666

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
141.534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
63.57

> <JCHEM_REFRACTIVITY>
22.2194

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorosulfonyl isocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1660

> <NAME>
Chlorosulfonyl isocyanate

> <CAS>
1189-71-5

> <SYNONYMS>
Chlorosulfonyl isocyanic acid; Chlorosulfonylisocyanate; Chlorosulphonyl isocyanate; CSI; N-carbonylsulfamyl chloride; N-chlorosulfonyl isocyanate; Sulfuryl chloride isocyanate

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 12 11  0  0  0  0            999 V2000
    1.0461    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1661

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NCCCCCCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

> <INCHI_KEY>
InChIKey=RRAMGCGOFNQTLD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.16278420937039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
168.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-diisocyanatohexane

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.2096957359999996

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
168.1931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.319618260590983

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
43.4194

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethylene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1661

> <NAME>
Hexamethylene diisocyanate

> <CAS>
822-06-0

> <SYNONYMS>
1,6-Diisocyanatohexane; 1,6-Hexamethylene diisocyanate; 1,6-hexane diisocyanate; 1,6-Hexanediol diisocyanate; 1,6-Hexylene diisocyanate; Desmodur h; HDI; Hexamethylene 1,6-diisocyanate; Hexamethylene diisocyanic acid; Hexamethylene-1,6-diisocyanate; Hexane 1,6-diisocyanate; HEXANE,1,6-DIISOCYANATE; HMDI; Isocyanic acid, diester with 1,6-hexanediol; Isocyanic acid, hexamethylene ester; Isocyanic acid, hexamethylene ester (8ci); Metyleno-bis-fenyloizocyjanian; Poly(hexamethylene dIIsocyanate); Szesciometylenodwuizocyjanian

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Volatile Isocyanate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 16 16  0  0  0  0            999 V2000
    1.7111   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1662

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=NIMLQBUJDJZYEJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.73076451972792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.125969815666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
222.2835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187944145188181

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
59.25140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isophorone diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1662

> <NAME>
Isophorone diisocyanate

> <CAS>
4098-71-9

> <SYNONYMS>
3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate; 3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate; IPDI; Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester; Isophorone diamine dIIsocyanate; Isophorone diisocyanic acid

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1663

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO/c1-3-2-4/h1H3

> <INCHI_KEY>
InChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.047279703556367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
57.021463723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanatomethane

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.0426195303333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
57.0513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.075707597168193

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
13.338199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1663

> <NAME>
Methyl isocyanate

> <CAS>
624-83-9

> <SYNONYMS>
(methylimino)(oxo)methane; (Methylimino)(oxo)methane; C2H3NO; CH3NCO; Iso-cyanatomethane; Iso-cyanomethane; Isocyanate de methyle; Isocyanatomethane; Isocyanic acid, methyl ester; Methyl carbonimide; Methyl isocyanat; Methyl isocyanic acid; Methyl isocyanide; Methylcarbylamine; Methylisocyanaat; Methylisocyanate; Methylisokyanat; Metil isocianato; MIC; RCRA waste no. P064; Rcra waste number P064

> <TYPES>
Organic Compound; Pesticide; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

 19 20  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1664

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NC1=CC=C(CC2=CC=C(C=C2)N=C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2

> <INCHI_KEY>
InChIKey=UPMLOUAZCHDJJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.44458382768059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.8841511283333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
250.2521

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3921931876758524

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
73.93920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylmethane diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1664

> <NAME>
Methylene diphenyl diisocyanate

> <CAS>
101-68-8

> <SYNONYMS>
1,1'-methylenebis(4-isocyanatobenzene); 1,1-methylenebis(phenyl)diisocyanate; 1,1-Methylenebis4-isocyanatobenzene; 1-Isocyanato-4-(4-isocyanatobenzyl)benzene; 4, 4'-Diisocyanatodiphenylmethane; 4, 4'-Methylenedi-p-phenylene diisocyanate; 4,4'-,2,4'-,2,2'-Diisocyanatodiphenylmethane; 4,4'-Diisocyanate de diphenylmethane; 4,4'-Diisocyanatodiphenylmethane; 4,4'-Diphenylmethane Diisocyanate; 4,4'-Diphenylmethanediisocyante; 4,4'-methylene bisphenyl diisocyanate; 4,4'-Methylene diphenyl diisocyanate; 4,4'-Methylenebis(phenyl isocyanate); 4,4'-methylenebis(phenylisocyanate); 4,4'-Methylenebis[phenyl isocyanate]; 4,4'-Methylenedi(phenyl diisocyanate); 4,4'-Methylenedi(phenyl isocyanate); 4,4'-Methylenedi(phenylene isocyanate); 4,4'-Methylenedi-p-phenylene diisocyanate; 4,4'-methylenediphenyl diisocyanate; 4,4'-Methylenediphenyl isocyanate; 4,4'-Methylenediphenylene diisocyanate; 4,4'-Methylenediphenylene isocyanate; 4,4'-Methylenediphenylene isocyanateThiulin; 4,4-Diphenylmethane disocyanate; 4-4'-Diisocyanate de diphenylmethane; Benzene, {1,1'-methylenebis[4-isocyanato-}; Bis(1,4-isocyanatophenyl)methane; Bis(4-isocyanatophenyl)methane; Bis(p-isocyanatophenyl)methane; Bis(para-isocyanatophenyl)methane; Caradate 30; Crude mdi; Desmodur 44; Desmodur VKS-2, VKS-4, VKS-18; Di-(4-isocyanatophenyl)methane; Difenil-metan-dIIsocianato; Difenylmethaan-dIIsocyanaat; Difenylmethaan-dissocyanaat; Diphenyl methane dIIsocyanate; Diphenylmethan-4,4'-diisocyanat; Diphenylmethane 4,4'-diisocyanate; Diphenylmethane 4,4-diisocyanate; Diphenylmethane dIIsocyanate; Diphenylmethane p,p'-dIIsocyanate; Diphenylmethane-4', 4-diisocyanate; diphenylmethane-4,4'-diisocyanate; Diphenylmethyl dIIsocyanate; Diphenylmethyl dIIsocyanate methylene bisphenyl isocyanate; Generic mdi; Hylene M50; iphenylmethane-4,4'-diisocyanate; Isocyanic acid, ester with diphenylmethane; Isocyanic acid, methylenedi-P-phenylene ester; Isocyanic acid, methylenediphenylene ester; Isonaphthol; Isonate; Isonate 125 MF; Isonate 125M; Isonate 2125M; MBI; MDI; MDR; Methylbisphenyl isocyanate; Methylene bisphenyl isocyanate; Methylene di(phenylene isocyanate); Methylene di-p-phenylene isocyanate; Methylene diphenyl dIIsocyanate and polymeric methylene diphenyl dIIsocyanate; Methylene diphenyl diisocyanic acid; Methylenebis(4,4'-phenyl isocyanate); Methylenebis(4-isocyanatobenzene); Methylenebis(4-phenyl isocyanate); Methylenebis(4-phenylene isocyanate); Methylenebis(4-phenylisocyanate); Methylenebis(p-phenyl isocyanate); Methylenebis(p-phenylene isocyanate); Methylenebis(p-phenylisocyanate); Methylenebis(para-phenyl isocyanate); Methylenebis(para-phenylene isocyanate); Methylenebis(phenylisocyanate); Methylenebisphenyl diisocyanate; Methylenebis[4-isocyanatobenzene]; Methylenebis[4-phenyl isocyanate]; Methylenebis[4-phenylene isocyanate]; Methylenebis[p-phenyl isocyanate]; Methylenebis[p-phenylene isocyanate]; Methylenedi(p-phenyl isocyanate); Methylenedi(p-phenylene dIIsocyanate); Methylenedi(p-phenylene isocyanate); Methylenedi-p-phenyl dIIsocyanate; Methylenedi-p-phenylene dIIsocyanate; Methylenedi-para-phenylene dIIsocyanate; Methylenediphenyl dIIsocyanate; Nacconate 300; Nocconate 300; Non-isomeric-specific mdi; P,p'-diphenylmethane dIIsocyanate; P,p'-methylenebis(phenyl isocyanate); P,p'-methylenebis[phenyl isocyanate]; Para,para'-diphenylmethane dIIsocyanate; Para,para'-methylenebis(phenyl isocyanate); PMDI; Rubinate 44; Rubinate LF-168

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Volatile Isocyanate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417102D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0159

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H

> <INCHI_KEY>
InChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.32049784528347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
145.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichlorobenzene

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
147.002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paradi

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0159

> <NAME>
1,4-Dichlorobenzene

> <CAS>
106-46-7

> <SYNONYMS>
1, 4-Dichlorobenzene; 1,4-Chlorobenzene; 1,4-Dichloorbenzeen; 1,4-Dichlor-benzol; 1,4-Dichloro-Benzene; Di-chloricide; Dichlorobenzene; Dichlorocide; Evola; Globol; Kaydox; p-Chlorophenyl chloride; p-Dichlorbenzol; p-Dichloro-Benzene; p-Dichlorobenzene; p-Dichlorobenzol; p-Diclorobenzene; PARA; Para crystals; para-Dichlorobenzene; Paracide; Paradi; Paradichlorbenzol; Paradichlorobenzene; Paradichlorobenzol; Paradow; Paramoth; Paranuggets; Parazene; PDB; PDCB; Persia-Perazol; Santochlor

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Pesticide; Pollutant; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 26 26  0  0  0  0            999 V2000
    0.1649   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620    1.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    2.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -2.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1665

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C=C(C=C1)N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/2C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2*2-4H,1H3

> <INCHI_KEY>
InChIKey=LNKSOGFDOODVSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
16.58469724216372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
348.085854892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-diisocyanato-2-methylbenzene; 2,4-diisocyanato-1-methylbenzene

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.3057784906666665

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
348.3123

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5826050803482805

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
49.24320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-toluene diisocyanate; toluene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1665

> <NAME>
Toluene diisocyanate

> <CAS>
86-91-9

> <SYNONYMS>
2,4 Toluenediisocyanate; 2,4-/2,6-Toluene diisocyanate mixture; 2,4-Diisocyanate, Toluene; 2,4-Diisocyanato-1-methylbenzene; 2,4-diisocyanato-1-methylbenzene; 2,4-Diisocyanato-1-methylbenzene (9CI); 2,4-Diisocyanatotoluene; 2,4-Toluene diisocyanate, homopolymer; 2,4-Toluenediisocyanate; 2,4-Tolylene diisocyanate; 4-Methyl-1,3-phenylene diisocyanate; 4-Methyl-m-phenylene diisocyanate; 4-Methyl-m-phenylene isocyanate; 4-METHYL-m-PHENYLENEDIISOTHIOCYANATE; Benzene, 2,4-diisocyanato-1-methyl-, homopolymer; Cresorcinol dIIsocyanate; Desmodur T80; Di-iso-cyanatoluene; Di-isocyanate de toluylene; DIIsocyanat-toluol; DIIsocyanate, toluene; DIIsocyanate, tolylene; DIIsocyanatomethylbenzene; DIIsocyanatotoluene; Hylene t; Hylene TLC; Isocyanic acid, 4-methyl-m-phenylene ester; Isocyanic acid, 4-methyl-m-phenylene ester (8ci); Isocyanic acid, methylphenylene ester; Mondur TD; Mondur TD-80; Mondur TDS; Nacconate ioo; Poly(tolylene 2,4-diisocyanate) solution; RCRA waste no. U223; RCRA waste number U223; TDI; Tolueen-dIIsocyanaat; Toluen-disocianato; Toluene 2,4 Diisocyanate; Toluene 2,4-Diisocyanate; Toluene diisocyanic acid; TOLUENE, 2,4-DIISOCYANATE; Toluene-2,4-diisocyanate; Toluilenodwuizocyjanian; Toluylene-2,4-diisocyanate; Tolyene 2,4-diisocyanate; Tolylene 2,4-diisocyanate; Tolylene dIIsocyanate; Tolylene-2,4-diisocyanate; TuluylendIIsocyanat

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Volatile Isocyanate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  7  6  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1666

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

> <INCHI_KEY>
InChIKey=HNHVTXYLRVGMHD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.085249722999887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
99.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanatobutane

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.2812794843333335

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
99.1311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055761448056184

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
27.2118

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl isocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1666

> <NAME>
n-Butyl isocyanate

> <CAS>
111-36-4

> <SYNONYMS>
1-Butyl isocyanate; 1-Isocyanatobutane; BIC; Butyl isocyanate; Isocyanic acid N-butyl ester; Isocyanic acid, butyl ester; N-Butyl isocyanate; N-butyl isocyanate; N-Butyl isocyanic acid; n-C4H9NCO

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1667

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1N=C=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

> <INCHI_KEY>
InChIKey=DVKJHBMWWAPEIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.5824818815426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
174.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diisocyanato-1-methylbenzene

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.3057784906666665

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
174.1561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5826050803482805

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
49.24320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1667

> <NAME>
2,4-Toluene diisocyanate

> <CAS>
584-84-9

> <SYNONYMS>
2,4 Toluenediisocyanate; 2,4-/2,6-Toluene diisocyanate mixture; 2,4-Diisocyanate, Toluene; 2,4-Diisocyanato-1-methylbenzene; 2,4-Diisocyanato-1-methylbenzene (9CI); 2,4-Diisocyanatotoluene; 2,4-TDI; 2,4-Toluene diisocyanate, homopolymer; 2,4-Toluene diisocyanic acid; 2,4-Toluenediisocyanate; 2,4-Tolylene diisocyanate; 4-Methyl-1,3-phenylene diisocyanate; 4-Methyl-m-phenylene diisocyanate; 4-Methyl-m-phenylene isocyanate; 4-METHYL-m-PHENYLENEDIISOTHIOCYANATE; 4-Methyl-phenylene diisocyanate; 4-Methyl-phenylene isocyanate; Benzene, 2,4-diisocyanato-1-methyl-, homopolymer; Cresorcinol dIIsocyanate; Desmodur T80; Di-iso-cyanatoluene; Di-isocyanate de toluylene; DIIsocyanat-toluol; DIIsocyanate, toluene; DIIsocyanate, tolylene; DIIsocyanatomethylbenzene; DIIsocyanatotoluene; Hylene t; Hylene tcpa; Hylene TLC; Hylene TM; Hylene tm-65; Hylene TRF; Isocyanic acid, 4-methyl-m-phenylene ester; Isocyanic acid, 4-methyl-m-phenylene ester (8ci); Isocyanic acid, methylphenylene ester; Meta-tolylene dIIsocyanate; Mondur TD; Mondur td-80; Mondur TDS; Nacconate 100; Nacconate ioo; Niax tdi; Niax tdi-p; Poly(tolylene 2,4-diisocyanate) solution; RCRA waste no. U223; Rcra waste number U223; Rubinate tdi 80/20; Scuranate; TDI; Tolueen-dIIsocyanaat; Toluen-disocianato; Toluene 2,4-Diisocyanate; Toluene dIIsocyanate; TOLUENE, 2,4-DIISOCYANATE; Toluene-2,4-diisocyanate; Toluene-2,4-diyl diisocyanate; Toluilenodwuizocyjanian; Toluylene-2,4-diisocyanate; Tolyene 2,4-diisocyanate; Tolylene 2,4-diisocyanate; Tolylene dIIsocyanate; Tolylene-2,4-diisocyanate; TuluylendIIsocyanat; Voranate t-80, type I, type II

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Volatile Isocyanate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1669

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H

> <INCHI_KEY>
InChIKey=MFUVCHZWGSJKEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.050066286163965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
186.959169137

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H3Cl2NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloro-4-isocyanatobenzene

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.0908908113333333

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
188.011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9573646142622807

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
44.7396

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloro-4-isocyanatobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1669

> <NAME>
3,4-Dichlorophenyl isocyanate

> <CAS>
102-36-3

> <SYNONYMS>
1,2-Dichloro-4-isocyanatobenzene; 3,4-Dichlorfenylisokyanat; 3,4-Dichlorophenyl isocyanic acid; 3,4-Dichlorphenylisocyanate; Isocyanic acid, 3,4-dichlorophenyl ester

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1670

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C(=O)OCCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3/c1-6(2)7(10)11-4-3-8-5-9/h1,3-4H2,2H3

> <INCHI_KEY>
InChIKey=RBQRWNWVPQDTJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.420229499429334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
155.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-isocyanatoethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.0935806976666664

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
155.1513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.066553428602671

> <JCHEM_POLAR_SURFACE_AREA>
55.73

> <JCHEM_REFRACTIVITY>
37.78680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isocyanatoethyl methacrylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1670

> <NAME>
Methacryloyloxyethyl isocyanate

> <CAS>
30674-80-7

> <SYNONYMS>
2-(Methacryloyloxy)ethyl isocyanate; 2-Isocyanatoethyl methacrylate; 2-Propenoic acid, 2-methyl-, 2-isocyanatoethyl ester; Beta-isocyanatoethyl methacrylate; IEM; Isocyanoethyl methacrylate; Methacrylic acid, 2-isocyanatoethyl ester; Methacryloyloxyethyl isocyanic acid; Metharcyclic acid, 2-isocyanatoethyl ester

> <TYPES>
Organic Compound; Cyanide Compound; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 19 20  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1673

> <DATABASE_NAME>
t3db

> <SMILES>
O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2

> <INCHI_KEY>
InChIKey=KORSJDCBLAPZEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.909156236984764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
262.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.179045627666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
262.3474

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.629190472628879

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
71.39880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HMDI

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1673

> <NAME>
Methylene bis(4-cyclohexylisocyanate)

> <CAS>
5124-30-1

> <SYNONYMS>
1,1'-methylenebis(4-isocyanatocyclohexane); 1,1-Methylenebis(4-isocyanatocyclohexane); 4,4'-Diisocyanato-methylenedicyclohexane; 4,4'-Diisocyanatodicyclohexylmethane; 4,4'-HMDI; 4,4'-Methylene-bis(cyclohexyl isocyanate); 4,4'-Methylenedi(cyclohexyl isocyanate); 4,4'-Methylenedicyclohexyl diisocyanate; Bis(4-isocyanatocyclohexyl)methane; Dicyclohexylmethane 4,4'-diisocyanate; Dicyclohexylmethane-4,4'-di-isocyanate; Dicyclohexylmethane-4,4'-diisocyanate; HMDI; Hydrogenated mdi; Hylene w; Isocyanic acid, methylenedi-4,1-cyclohexylene ester; Methylene bis(4-cyclohexylisocyanic acid); Methylene bis-(4-cyclohexylisocyanate); Methylenebis(4-cyclohexylisocyanate); Nacconate H 12

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1674

> <DATABASE_NAME>
t3db

> <SMILES>
CSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NS/c1-4-2-3/h1H3

> <INCHI_KEY>
InChIKey=VYHVQEYOFIYNJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.98692364741605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.998619791

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)carbonitrile

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.8927621046666667

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MASS>
73.117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
19.9982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl thiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1674

> <NAME>
Methyl thiocyanate

> <CAS>
556-64-9

> <SYNONYMS>
CH3SCN; MeSCN; Methyl rhodanate; Methyl sulfocyanate; Methyl thiocyanic acid; Methyl thiocyanide; Methylrhodanid; Methylthiokyanat; Thiocyanic acid,methyl ester

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Pollutant; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1675

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3

> <INCHI_KEY>
InChIKey=WFCLYEAZTHWNEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.987560327520441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
87.014269855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)carbonitrile

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.145792095

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
87.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
24.796

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl thiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1675

> <NAME>
Ethyl thiocyanate

> <CAS>
542-90-5

> <SYNONYMS>
Aethylrhodanid; Ethyl rhodanate; Ethyl rhodanide; Ethyl sulfocyanate; Ethyl thiocyanic acid; Ethylthiocyanate; Ethylthiokyanat; THIOCYANIC ACID, ETHYL ESTER ETHANE,1-THIOCYANO

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0160

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3

> <INCHI_KEY>
InChIKey=SCYULBFZEHDVBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.394011880883143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
97.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloroethane

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5184708059999998

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
98.959

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.2806

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0160

> <NAME>
1,1-Dichloroethane

> <CAS>
75-34-3

> <SYNONYMS>
1,1-Dichlorethane; 1,1-Ethylidene dichloride; 1-Dichloro-ethane; Alpha,alpha-dichloroethane; Assymmetrical dichloroethane; Chlorinated hydrochloric ether; Dichloromethylmethane; Ethylidene chloride; Ethylidene dichloride

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Solvent; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  7  6  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1676

> <DATABASE_NAME>
t3db

> <SMILES>
N#CSCSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2

> <INCHI_KEY>
InChIKey=JWZXKXIUSSIAMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.84633545281082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
129.965939454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2N2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(cyanosulfanyl)methyl]sulfanyl}carbonitrile

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
1.155578425

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
130.191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
33.2205

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylene bisthiocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1676

> <NAME>
Methylene thiocyanate

> <CAS>
6317-18-6

> <SYNONYMS>
Amerstat 282; Antiblu 3737; Busan 110; Cytox; Dithiocyanatomethane; Methylendirhodanid; Methylendithiokyanat; Methylene bis(thiocyanate); Methylene dithiocyanate; Methylene ester OF thiocyanic acid; Methylene thiocyanic acid; Methylenebis(thiocyanate); Methylenebisthiocyanate; Methylenedirhodanid; Methylenedirhodanide; N-948 Biocide; Nalfloc N 206; Proxel MB; Slimicide MC; Tolcide MBT

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

 17 18  0  0  1  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -3.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -4.8449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -6.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1677

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)[C@@H]2CC[C@]1(C)[C@H](C2)OC(=O)CSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1

> <INCHI_KEY>
InChIKey=IXEVGHXRXDBAOB-GBIKHYSHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.30078228339383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
253.113649547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-(cyanosulfanyl)acetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.713340529

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
253.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.177681995849104

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
68.05250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-(cyanosulfanyl)acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1677

> <NAME>
Isobornyl thiocyanoacetate

> <CAS>
115-31-1

> <SYNONYMS>
Acetic acid, thiocyanato-, isobornyl ester; Bornate; Cidalon; Isoborneol, thiocyanatoacetate; Isobornyl thiocyanatoacetate; Isobornyl thiocyanoacetic acid; Isobornylester kyseliny thiokyanatooctove; Terpinyl thiocyanoacetate; Thanisol; Thanite; Thiocyanatoacetic acid isobornyl ester

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Ester; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417122D          

  6  5  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  3  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1678

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

> <INCHI_KEY>
InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.798104321589665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
85.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methylpropanenitrile

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.01888523466666675

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
85.1045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.7613209888939

> <JCHEM_PKA_STRONGEST_BASIC>
-3.777998199457806

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
22.5324

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone cyanohydrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1678

> <NAME>
Acetone cyanohydrin

> <CAS>
75-86-5

> <SYNONYMS>
.alpha.-hydroxyisobutyronitrile; 2-Cyano-2-hydroxypropane; 2-Cyano-2-propanol; 2-Cyanopropan-2-ol; 2-Hydroxy-2-methylpropanenitrile; 2-Hydroxy-2-methylpropionitrile; 2-Hydroxyisobutyronitrile; 2-Methyllactonitrile; 2-Propanone, cyanohydrin; a-hydroxyisobutyronitrile; Acetoncianhidrinei; Acetoncianidrina; Acetoncyaanhydrine; Acetoncyanhydrin; Acetone cyanhydrin; Acetone cyanohydrin, stabilized; Acetone-cyanohydrin; Acetonecyanhydrine; Acetonkyanhydrin; Alpha-hydroxyisobutyronitrile; CNH; Cyanhydrine d'acetone; RCRA waste no. P069; Rcra waste number P069; USAF rh-8

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1679

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)

> <INCHI_KEY>
InChIKey=DGJMPUGMZIKDRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.477523465616764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
84.03236276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyanoacetamide

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.0801110153333333

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MASS>
84.0767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.67464267749646

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.527349390736662

> <JCHEM_PKA_STRONGEST_BASIC>
-6.067700221168369

> <JCHEM_POLAR_SURFACE_AREA>
66.88

> <JCHEM_REFRACTIVITY>
19.789299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide, 2-cyano-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1679

> <NAME>
Cyanoacetamide

> <CAS>
107-91-5

> <SYNONYMS>
.alpha.-cyanoacetamide; 2-Cyanoacetamide; 3-Nitrilo-propionamide; a-cyanoacetamide; Alpha-cyanoacetamide; Amid kyseliny kyanoctove; CAA; Cyanacetamide; Cyanoiminoacetic acid; Kyanacetamid; Malonamide nitrile; Malonamonitrile; Malonic acid, monoamide mononitrile; Nitrilomalonamide; Propionamide nitrile

> <TYPES>
Organic Compound; Amine; Cyanide Compound; Nitrile; Amide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  8  7  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1680

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=ZIUSEGSNTOUIPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.07936425841429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
113.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-cyanoacetate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.2295336089999998

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MASS>
113.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.98092986449318

> <JCHEM_PKA_STRONGEST_BASIC>
-7.203005869866766

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
27.4848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl cyanoacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1680

> <NAME>
Ethyl cyanoacetate

> <CAS>
105-56-6

> <SYNONYMS>
Acetic acid,2-cyano-, ethyl ester; Acetic acid,cyano,ethyl ester; Cyanacetate ethyle; Cyanoacetic acid ethyl ester; Cyanoacetic acid, ethyl ester; Cyanoacetic ester; Estere cianoacetico; Ethyl cyanacetate; Ethyl cyanoacetic acid; Ethyl cyanoethanoate; Ethyl ester OF cyanoacetic acid; Ethylester kyseliny kyanoctove; Malonic acid ethyl ester nitrile; Malonic acid, ethyl ester nitrile; NCCH2COOC2H5

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Ester; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1682

> <DATABASE_NAME>
t3db

> <SMILES>
OCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2

> <INCHI_KEY>
InChIKey=WSGYTJNNHPZFKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.080180097045148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
71.037113787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanenitrile

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.7456321573333334

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MASS>
71.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.190845055785811

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7153243725992864

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
18.0246

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene cyanohydrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1682

> <NAME>
Ethylene cyanohydrin

> <CAS>
109-78-4

> <SYNONYMS>
.beta.-cyanoethanol; .beta.-Hpn3; .beta.-hydroxypropionitrile; 2-Cyano-1-ethanol; 2-Cyanoethanol; 2-Cyanoethyl alcohol; 2-Hydroxycyanoethane; 2-Hydroxyethyl cyanide; 2-Hydroxyethylkyanid; 3-Hydroxypropanenitrile; 3-Hydroxypropionitrile; 3-Hydroxypropiononitrile; b-cyanoethanol; b-HPN; b-Hpn3; b-hydroxypropionitrile; Beta-cyanoethanol; Beta-HPN; beta-Hpn3; Beta-hydroxypropionitrile; Cyanoethanol; Ethylenecyanohydrin; Glycol cyanohydrin; Hydracrylonitrile; Hydroxyacrylonitrile; Hydroxypropanenitrile; Methanolacetonitrile

> <TYPES>
Organic Compound; Cyanide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1683

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)

> <INCHI_KEY>
InChIKey=MLIREBYILWEBDM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.076710009604815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
85.016378345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyanoacetic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.27316840166666667

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
85.0614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.03566294428715

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.061521760815647

> <JCHEM_POLAR_SURFACE_AREA>
61.089999999999996

> <JCHEM_REFRACTIVITY>
17.9671

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanoacetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1683

> <NAME>
Cyanoacetic acid

> <CAS>
372-09-8

> <SYNONYMS>
2-Cyanoacetic acid; Acide cyanacetique; CAA; Cyanessigsaeure; Cyanoacetate; Cyanoacetic acid (acd/name 4.0); Cyanocetic acid; Cyanoethanoic acid; Kyselina kyanoctova; Malonic acid mononitrile; Malonic mononitrile; Monocyanoacetic acid; NCCH2COOH

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1685

> <DATABASE_NAME>
t3db

> <SMILES>
CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N/c1-2-3/h1H3

> <INCHI_KEY>
InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.270644783344594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
41.026549101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetonitrile

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.16539684766666665

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
41.0519

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
11.623000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1685

> <NAME>
Acetonitrile

> <CAS>
75-05-8

> <SYNONYMS>
Acetonitril; ACETONITRILE; Acetonitrile solution; acetonitrile, 1-(14)C-labeled; acetonitrile, 3H-labeled; ACN; AN; CH3-C#N; CH3CN; Cyanomethane; Cyanure de methyl; Ethane nitrile; Ethanenitrile; Ethanonitrile; MeCN; Methanecarbonitrile; Methyl cyanide; Methylkyanid; NCMe

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 12 14  0  0  0  0            999 V2000
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0161

> <DATABASE_NAME>
t3db

> <SMILES>
C1CC2=C3C1=CC=CC3=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

> <INCHI_KEY>
InChIKey=CWRYPZZKDGJXCA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.811549808251538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
154.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydroacenaphthylene

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.525839448666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
154.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.78840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acenaphthene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0161

> <NAME>
Acenaphthene

> <CAS>
83-32-9

> <SYNONYMS>
1, 2-Dihydroacenaphthylene; 1,2-Dihydroacenaphthylene; 1,8-Dihydroacenaphthalene; 1,8-Ethylenenaphthalene; Acenaphtene; Acenaphthene solution; Acenaphthylene; Ethylenenaphthalene; Naphthyleneethylene; Peri-ethylenenaphthalene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051417122D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  3  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1686

> <DATABASE_NAME>
t3db

> <SMILES>
OC(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H

> <INCHI_KEY>
InChIKey=NNICRUQPODTGRU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.551942157589872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-phenylacetonitrile

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9537845113333332

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
133.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.666910761057423

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.795695242182852

> <JCHEM_PKA_STRONGEST_BASIC>
-4.200129584931049

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
37.6831

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mandelonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1686

> <NAME>
Mandelonitrile

> <CAS>
532-28-5

> <SYNONYMS>
(+-)-alpha-hydroxybenzeneacetonitrile; .alpha.-hydroxybenzeneacetonitrile; 2-hydroxy-2-phenylacetonitrile; a-cyanobenzyl alcohol; a-hydroxybenzeneacetonitrile; Alpha-hydroxybenzeneacetonitrile; Alpha-hydroxyphenylacetonitrile; Amygdalonitrile; Benzaldehyde cyanohydrin; Benzaldehyde, cyanohydrin; Benzaldehydkyanhydrin; Hydroxy(phenyl)acetonitrile; Hydroxybenzyl cyanide; Hydroxyphenylacetonitrile; Mandelic acid nitrile; Nitril kyseliny mandlove; Phenylglycolonitrile

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205232D          

 18 19  0  0  0  0            999 V2000
    1.2448   -0.5060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -1.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    0.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  9  3  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1687

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1(CCCCC1)N=NC1(CCCCC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4/c15-11-13(7-3-1-4-8-13)17-18-14(12-16)9-5-2-6-10-14/h1-10H2/b18-17+

> <INCHI_KEY>
InChIKey=KYIKRXIYLAGAKQ-ISLYRVAYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.178616931223694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
244.16879666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(1-cyanocyclohexyl)diazen-1-yl]cyclohexane-1-carbonitrile

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.3221431393333343

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
244.3354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.101326245939205

> <JCHEM_POLAR_SURFACE_AREA>
72.3

> <JCHEM_REFRACTIVITY>
69.0292

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ABCN

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1687

> <NAME>
1,1'-Azobis(cyclohexanecarbonitrile)

> <CAS>
2094-98-6

> <SYNONYMS>
1,1'-Azobis(1-cyclohexanecarbonitrile); 1,1'-Azobis(cyanocyclohexane); 1,1'-AZOBIS-CYCLOHEXANECARBONITRILE; 1,1'-AZODICYCLOHEXANE CARBONITRILE; Azo-bis(cyclohexanecarbonitrile); Azobis(cyclohexanecarbonitrile); Bis(methylphenyl) sulphone; VAZO(R) catalyst 88 free radical source

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204202D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1688

> <DATABASE_NAME>
t3db

> <SMILES>
C=CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

> <INCHI_KEY>
InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.335313232875054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
53.026549101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H3N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enenitrile

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.7575628259999999

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MASS>
53.0626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.270699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1688

> <NAME>
Acrylonitrile

> <CAS>
107-13-1

> <SYNONYMS>
2-Propenenitrile; ACN; Acritet; Acrylnitril; Acrylofume; Acrylon; Acrylonitrile monomer; Acrylonitrile vinyl cyanide; Acrylonitrile, inhibited; Acrylsaeurenitril; Akrylonitril; Akrylonitryl; AN; Carbacryl; CH2CHCN; Cianuro di vinile; Cyanide, vinyl; Cyanoethene; Cyanoethylene; Cyanure de vinyle; Fumigrain; Miller's fumigrain; Nitrile acrilico; Nitrile acrylique; Polyacrylonitrile; Propenenenitrile; Propenenitrile; Propenitrile; VCN; Ventox; Vinyl cyanide; Vinylkyanid

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Pollutant; Cigarette Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  8  7  0  0  0  0            999 V2000
    1.0461   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1689

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

> <INCHI_KEY>
InChIKey=BTGRAWJCKBQKAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.007479118700335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
108.068748266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanedinitrile

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6065520959999999

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
108.1411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
30.697599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiponitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1689

> <NAME>
Adiponitrile

> <CAS>
111-69-3

> <SYNONYMS>
1,4-Dicyanobutane; Adipic acid dinitrile; Adipic acid nitrile; Adipodinitrile; Adipyldinitrile; Hexanedinitrile; Hexanedinitrile, hydrogenated, high-boiling fraction; Hexanedioic acid dinitrile; Hexanedioic acid, dinitrile; Nitrile adipico; Reaction product (adiponitrile-hydrogen); Tetramethylene cyanide; Tetramethylene dicyanide

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414452D          

  5  4  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1690

> <DATABASE_NAME>
t3db

> <SMILES>
NCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

> <INCHI_KEY>
InChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.532632056436379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
70.053098202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanenitrile

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.8525139540000001

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
70.0931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.846772644546256

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
19.6821

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β aminopropionitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1690

> <NAME>
Beta-Aminopropionitrile

> <CAS>
151-18-8

> <SYNONYMS>
2-Cyanoethylamine; 3-Aminopropanenitrile; 3-Aminopropionitrile; 3-Aminopropiononitrile; Aminopropionitrile; b-Alaminenitrile; b-Alaninenitrile; b-Aminoethyl cyanide; b-Aminopropionitrile; b-Cyanoethylamine; BAPN; beta-Alaminenitrile; beta-Alaninenitrile; beta-Aminoethyl cyanide; beta-Aminopropionitrile; beta-Cyanoethylamine; β-Aminopropionitrile

> <TYPES>
Organic Compound; Amine; Cyanide Compound; Nitrile; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1691

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

> <INCHI_KEY>
InChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.833606583833573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
103.042199165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzonitrile

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.8293420043333333

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
103.1213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
31.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1691

> <NAME>
Benzonitrile

> <CAS>
100-47-0

> <SYNONYMS>
Benzenecarbonitrile; Benzenenitrile; Benzoic acid nitrile; C6H5-CN; Cyanobenzene; Fenylkyanid; Phenyl cyanide; Phenylcyanide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417002D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1692

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

> <INCHI_KEY>
InChIKey=SUSQOBVLVYHIEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.748219872683695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
117.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetonitrile

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6689429719999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
117.1479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333495948741568

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
36.3449

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1692

> <NAME>
Benzeneacetonitrile

> <CAS>
140-29-4

> <SYNONYMS>
(Cyanomethyl)benzene; .omega.-cyanotoluene; 2-Phenylacetonitrile; Acetic acid, phenyl-nitrile; alpha -cyanotoluene; alpha -tolunitrile; alpha-Cyano-Toluene; alpha-Cyanotoluene; alpha-Tolunitrile; Benzeneacetonitrile, 9CI; Benzyl cyanide; Benzyl nitrile; Benzylkyanid; Benzylnitrile; Cyanophenylmethane; Enzylcyanide; laquo Omegaraquo -cyanotoluene; Omega-cyanotoluene; Phenacetonitrile; Phenyl acetyl nitrile; Phenyl-Acetonitrile; Phenylacetonitrile; Phenylacetonitrile, liquid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 10 10  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1693

> <DATABASE_NAME>
t3db

> <SMILES>
BrC(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H

> <INCHI_KEY>
InChIKey=XUHFBOUSHUEAQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.964521434415893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
194.968361844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6BrN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-phenylacetonitrile

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.4938716299999997

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
196.044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.475191776228005

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
43.717600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromobenzyl cyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1693

> <NAME>
Bromobenzyl cyanide

> <CAS>
5798-79-8

> <SYNONYMS>
2-bromo-2-phenylacetonitrile; Acetic acid, bromophenyl-, nitrile; Alpha-bromo-alpha-tolunitrile; Alpha-bromobenzeneacetonitrile; Alpha-bromobenzyl cyanide; Alpha-bromophenylacetonitrile; BBC; BBN; Benzeneacetonitrile, alpha-bromo- (9CI); Brombenzyl cyanide; Bromo benzyl cyanide; Bromo(phenyl)acetonitrile; Bromobenzylcyanide; Bromobenzylnitrile; CA; Ca (tear gas); Camite

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205232D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1694

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Br)C=C(C=C1Br)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

> <INCHI_KEY>
InChIKey=UPMXNNIRAGDFEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.482830819782585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
274.858139017

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H3Br2NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dibromo-4-hydroxybenzonitrile

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.063281933333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
276.913

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1129974220647565

> <JCHEM_PKA_STRONGEST_BASIC>
-8.582772348216668

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
49.0061

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sabre

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1694

> <NAME>
Bromoxynil

> <CAS>
1689-84-5

> <SYNONYMS>
2,6-Dibromo-4-cyanophenol; 3,5-Dibromo-4-hydroxybenzonitril (ACN); 3,5-Dibromo-4-hydroxybenzonitrile; 3,5-dibromo-4-hydroxyphenyl cyanide; 3,5-Dibromo-4-hydroxyphenylcyanide; 4-Cyano-2,6-dibromophenol; 4-Hydroxy-3,5-dibromobenzonitrile; Brittox; Brominal; Brominal industrial; Brominal ME4; Brominal plus; Brominal triple; Brominex; Brominil; Bromotril; Bromoxynil (acn); Bromoxynil + atrazine; Bromoxynil, potassium salt; Bromoxynil, sodium salt; Bromoxynil-methyl ether; Bronate; Broxynil; Bucril; Buctril; Buctril 4EC; Buctril industrial; Buctril-atrazine; Butil chlorofos; Butilchlorofos; Butilchorofos; Certrol b; Chipco buctril; Chipco crab-kleen; Dibromo-4-cyanophenol; Dibromo-4-hydroxybenzonitrile; Dibromo-4-hydroxyphenyl cyanide; Harness; Hydroxy-3,5-dibromobenzonitrile; Labuctril; Labuctril 25; Litarol; Litarol m; ME4 BROMINAL; Merit; Novacorn; Nu-lawn weeder; Oxytril m; PACK; Pardner; Sabre; Terset; Toplan; Torch

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 11 10  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1695

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3

> <INCHI_KEY>
InChIKey=JJJFUHOGVZWXNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.404551454195584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
153.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.0479323183333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
153.1784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.18905839280526

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
40.98770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl cyanoacrylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1695

> <NAME>
Butyl cyanoacrylate

> <CAS>
6606-65-1

> <SYNONYMS>
2-Propenoic acid, 2-cyano-, butyl ester; Acrylic acid, 2-cyano-, butyl ester, polymers; Butyl 2-cyano-2-propenoate; Butyl 2-cyanoacrylate; Butyl 2-cyanoacrylate polymers; Butyl cyanoacrylic acid; Enbucrilate; Histoacryl; n-Butyl-2-cyanoacrylate; Polybutylcyanoacrylate; Polybutylcyanoacrylate nanoparticles

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 21 23  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  7 19  1  0  0  0  0
 10 19  1  0  0  0  0
  8 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0162

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

> <INCHI_KEY>
InChIKey=RHIROFAGUQOFLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29692464567893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
439.745736278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12Cl8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
7.983604507666667

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MASS>
443.752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.18725814824396

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
89.66519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0162

> <NAME>
1,2,3,4,6,7,8,9-Octachlorodibenzofuran

> <CAS>
39001-02-0

> <SYNONYMS>
1,2,3,4,6,7,8,9-Octachlorodibenzo[b,d]furan; OCDF; Octachlorodibenzofuran; Octapolychlorinated dibenzofuran; PCDF; Perchlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 22 26  0  0  0  0            999 V2000
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  9 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0015

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(C=CC3=CC4=C(C=CC5=CC=CC=C45)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

> <INCHI_KEY>
InChIKey=LHRCREOYAASXPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.86366316929258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
5.931152842666667

> <ALOGPS_LOGS>
-8.69

> <JCHEM_MASS>
278.3466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.85880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenz(A,H)anthracene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0015

> <NAME>
Dibenzo[a,h]anthracene

> <CAS>
53-70-3

> <SYNONYMS>
1,2,5,6-Dibenzanthracene; 1,2:5, 6-Dibenzanthracene; 1,2:5,6-Benzanthracene; 1,2:5,6-Dibenz(a)anthracene; 1,2:5,6-Dibenzanthracene; 1,2:5,6-Dibenzoanthracene; Benzo[k]tetraphene; Benz[a,h]anthracene; DBA; Dibenz(a,h)anthracene; Dibenz(a,h)antracene; Dibenzathracene; Dibenza[a,h]-anthracene; Dibenzo(a,h)anthracene; Dibenzo[a,H]anthracene; Dibenz[a,H]anthracene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205232D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1696

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.1357167572471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
69.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanenitrile

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9797076643333333

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MASS>
69.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.8509

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyronitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1696

> <NAME>
Butyronitrile

> <CAS>
109-74-0

> <SYNONYMS>
1-Cyanopropane; 1-Cyanopropane, butyronitrile; Butane nitrile; Butyric acid nitrile; Butyrylonitrile; N-butanenitrile; N-butanitrile; N-butyronitrile; n-C3H7CN; N-propyl cyanide; Propyl cyanide; Propylkyanid

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 14 14  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  3  0  0  0  0
  6 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1697

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(NN=C(C#N)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H

> <INCHI_KEY>
InChIKey=UGTJLJZQQFGTJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17412068790767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
204.020273887

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H5ClN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-1-cyanomethanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1936084326666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
204.616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.596133924757995

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9773083044539317

> <JCHEM_POLAR_SURFACE_AREA>
71.97

> <JCHEM_REFRACTIVITY>
54.28570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CCCP

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1697

> <NAME>
Carbonyl cyanide m-chlorophenyl hydrazone

> <CAS>
555-60-2

> <SYNONYMS>
((3-Chlorophenyl)hydrazono)malononitrile; ((3-Chlorophenyl)hydrazono)propanedinitrile; (3-Chlorophenyl)hydrazonomalononitrile; 2-((3-Chlorophenyl)hydrazono)malononitrile; 2-[(3-Chlorophenyl)hydrazinylidene]propanedinitrile; Carbonyl cyanide (m-chlorophenyl)hydrazone; Carbonyl cyanide 3-chlorophenylhydrazone; Carbonyl cyanide chlorophenylhydrazone; Carbonyl cyanide m chlorophenyl hydrazone; Carbonyl cyanide m-chlorophenylhydrazone; Carbonyl cyanide meta chlorophenyl hydrazone; Carbonyl cyanide meta-chlorophenyl hydrazone; Carbonyl cyanide, (3-chlorophenyl)hydrazone; CARBONYL CYANIDE, 3-CHLORO-PHENYLHYDRAZONE; Carbonyl cyanide, 3-chlorophenylhydrazone; Carbonyl cyanide-m-chlorophenylhydrazone; Carbonylcyanide m-chlorophenylhydrazone; Carbonylcyanide-3-chlorophenylhydrazone; Carbonylcyanide-m-chlorophenylhydrazone; CCCP; CCP; M-chlorophenyl carbonylcyanide hydrazone; M-CL-CCP; Mesoxalonitrile 3-chlorophenylhydrazone; Mesoxalonitrile, (m-chlorophenyl)hydrazone; Mesoxalonitrile, (m-chlorophenyl)hydrazone (8CI); N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide; Propanedinitrile, {[(3-chlorophenyl)hydrazono]-}; [(3-chlorophenyl)hydrazono]malononitrile; [(3-chlorophenyl)hydrazono]propanedinitrile; [2-(3-chlorophenyl)hydrazinylidene]propanedinitrile

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Hydrazine; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 18 18  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1698

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)OC1=CC=C(NN=C(C#N)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H

> <INCHI_KEY>
InChIKey=BMZRVOVNUMQTIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.412733490411718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
254.041545417

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5F3N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.0206753426666655

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
254.1681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.201626019083726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2841475070651134

> <JCHEM_POLAR_SURFACE_AREA>
81.19999999999999

> <JCHEM_REFRACTIVITY>
52.55120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyano-N-[4-(trifluoromethoxy)phenyl]methanecarbohydrazonoyl cyanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1698

> <NAME>
Carbonyl cyanide-p-trifluoromethoxyphenylhydrazone

> <CAS>
370-86-5

> <SYNONYMS>
((4-(Trifluoromethoxy)phenyl)hydrazono)malononitrile; (4-(Trifluoromethoxy)phenyl)hydrazonopropanedinitrile; Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone; Carbonyl cyanide 4-trifluoromethoxyphenylhydrazone; Carbonyl cyanide p trifluoromethoxyphenylhydrazone; Carbonyl cyanide p-(trifluoromethoxy)phenylhydrazone; Carbonyl cyanide p-trifluoromethoxyphenylhydrazone; Carbonyl cyanide para trifluoromethoxyphenylhydrazone; Carbonyl cyanide para-trifluoromethoxyphenylhydrazone; CARBONYL CYANIDE, 4-TRIFLUOROMETHOXY-PHENYLHYDRAZONE; Carbonyl cyanide, 4-trifluoromethoxyphenylhydrazone; Carbonyl cyanide-P-trifluoromethoxyphenylhydrazone; Cyanide p-trifluoromethoxyphenylhydrazone, carbonyl; Cyanide para-trifluoromethoxyphenylhydrazone, carbonyl; FCCP; Mesoxalonitrile 4-trifluoromethoxyphenylhydrazone; Mesoxalonitrile, (p-(trifluoromethoxy)phenyl)hydrazone; P-trifluoromethoxyphenylhydrazone, carbonyl cyanide; Para-trifluoromethoxyphenylhydrazone, carbonyl cyanide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Hydrazine; Organofluoride; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  9  8  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1702

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=FGBJXOREULPLGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.371771045335166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
125.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.0808412583333333

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
125.1253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.188517340895565

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
31.8627

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl cyanoacrylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1702

> <NAME>
Ethyl cyanoacrylate

> <CAS>
7085-85-0

> <SYNONYMS>
2-Cyano-2-propenoic acid, ethylester, homopolymer; 2-Propenoic acid, 2-cyano-, ethyl ester; 2-Propenoic acid, 2-cyano-, ethyl ester, homopolymer; Acrylic acid, 2-cyano-, ethyl ester; Cyacrin; Cyacrine; Cyano-veneer; Ethyl 2-cyanoacrylate; Ethyl cyanoacrylic acid; ethyl-2-cyanoacrylate; Krazy glue; Poly(ethyl 2-cyanoacrylate)

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  7  6  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1703

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2

> <INCHI_KEY>
InChIKey=ZTOMUSMDRMJOTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.975711566986352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
94.053098202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedinitrile

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.16198343099999993

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
94.1145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
26.0966

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaronitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1703

> <NAME>
Glutaronitrile

> <CAS>
544-13-8

> <SYNONYMS>
1, 3-Dicyanopropane; 1,3-Dicyanopropane; 1,3-Trimethylenedinitrile; Glutaric acid dinitrile; Glutaric dinitrile; Glutarodinitrile; Pentanedinitrile; Pyrotartaric acid nitrile; Trimethylene dicyanide

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1704

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2

> <INCHI_KEY>
InChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.020300274645554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
66.021798074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedinitrile

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.215219535

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
66.0614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.516603789645988

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
16.9464

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malononitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1704

> <NAME>
Malononitrile

> <CAS>
109-77-3

> <SYNONYMS>
Cyanoacetonitrile; Dicyanmethane; Dicyanomethane; Dicycanomethane; Dwumetylosulfotlenku; Icycanomethane; Malonic acid dinitrile; Malonic dinitrile; Malonitrile; Malonodinitrile; Malononitrile (nominals); Malonsaeuredinitril; Methylene cyanide; Methylenecyanide; Methylenedinitrile; Nitril kyseliny malonove; Propanedinitrile

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1705

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3

> <INCHI_KEY>
InChIKey=MWCLLHOVUTZFKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.304850313087707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
111.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.7240333036666667

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
111.0987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.181374813714317

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
27.1141

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
krazy-glue

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1705

> <NAME>
Methyl cyanoacrylate

> <CAS>
137-05-3

> <SYNONYMS>
2-Cyano-2-propenoic acid methyl ester; 2-Cyanoacrylic acid, methyl ester; 2-Propenoic acid, 2-cyano-, methyl ester; a-Cyanoacrylic acid, methyl ester; Acrylic acid, 2-cyano-, methyl ester; Adhere; Alpha-Cyanoacrylic acid methyl ester; Aron alpha a; Borden ad/here; Cemedine 3000; Cemedine 3000 Type II; Coapt; Coapt.; Cyanoacrylate; Cyanolit; Eastman 910; Eastman 910 Adhesive; Eastman 910 monomer; Krazy-glue; Mecrilat; Mecrilate; Mecrylate; Methyl 2-cyano-2-propenoate; Methyl 2-cyanoacrylate; Methyl a-cyanoacrylate; Methyl cyanoacrylic acid; Methyl ester OF 2-cyano-2-propenoic acid

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Ester; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0163

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2

> <INCHI_KEY>
InChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.433515323826706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
131.930033217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3Cl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2-trichloroethane

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.1692048943333333

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
133.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.7097

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1, 2-trichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0163

> <NAME>
1,1,2-Trichloroethane

> <CAS>
79-00-5

> <SYNONYMS>
1,1, 2-Trichloroethane; 1,1,2-Trichloraethan; 1,1,2-Trichlorethane; 1,2,2-Trichloroethane; beta-T; Beta-trichloroethane; Beta.-trichloroethane; Ethane trichloride; Trichloroethane; Vinyl trichloride; Vinyltrichloride

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 10 10  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1707

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H

> <INCHI_KEY>
InChIKey=XQZYPMVTSDWCCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.694152197664994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
128.037448138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H4N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-dicarbonitrile

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.6854381926666666

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
128.1308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
37.501200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phthalonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1707

> <NAME>
Phthalonitrile

> <CAS>
91-15-6

> <SYNONYMS>
1, 2-Dicyanobenzene; 1,2-Benzendikarbonitril; 1,2-Benzenedicarbonitrile; 1,2-Benzodinitrile; 1,2-Dicyanobenzene; Ftalodinitril; Ftalonitril; O-benzenedicarbonitrile; O-benzenedinitrile; O-cyanobenzonitrile; O-dicyanobenzene; O-PDN; O-phthalodinitrile; Ortho-dicyanobenzene; Phthalic acid dinitrile; Phthalodinitrile

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1708

> <DATABASE_NAME>
t3db

> <SMILES>
CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

> <INCHI_KEY>
InChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.170397844062397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
55.042199165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanenitrile

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.5351389993333331

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
55.0785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.2499

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1708

> <NAME>
Propionitrile

> <CAS>
107-12-0

> <SYNONYMS>
(C12-C18)Alkyl alkoxyethylenenitrile; 1-Cyanoethyl radical; C2H5CN; CH3CHCN; Cyanoethane; Ether cyanatus; Ethyl cyanide; Ethylkyanid; Hydrocyanic ether; N-propanenitrile; Propanenitrile, 3-(C12-18-alkyloxy) derivs.; Propannitril; Propionic nitrile; Propionitrile-ethyl cyanide; Propiononitrile; Propylnitrile

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

  6  5  0  0  0  0            999 V2000
   -0.1914   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1710

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2

> <INCHI_KEY>
InChIKey=IAHFWCOBPZCAEA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.968183082557023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
80.037448138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanedinitrile

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.28258523399999996

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
80.088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
21.4956

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1710

> <NAME>
Succinonitrile

> <CAS>
110-61-2

> <SYNONYMS>
1, 4-Butanedinitrile; 1,2-Dicyanoethane; 1,4-Butanedinitrile; Butanedinitrile; Deprelin; Dician; Dinile; Disuxyl; Ethylene cyanide; Ethylene dicyanide; Evanex; NCCH2CH2CN; S-dicyanoethane; Succinic acid dinitrile; Succinic acid nitrile; Succinic dinitrile; Succinil; Succinodinitrile; Sukcinonitril; Suxil; SYM-dicyanoethane

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

 16 16  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1711

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H

> <INCHI_KEY>
InChIKey=PCCVSPMFGIFTHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.97405559537925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
204.043596148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.7475403093333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
204.187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
95.16

> <JCHEM_REFRACTIVITY>
61.188400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyanoquinodimethane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1711

> <NAME>
Tetracyanoquinodimethane

> <CAS>
1518-16-7

> <SYNONYMS>
2, 5-Cyclohexadiene-a:4,a'-dimalononitrile; 2, 5-Cyclohexadiene-a:4a)dimalononitrile; 2,2'-(2,5-Cyclohexadiene-1,4-diylidene)bismalononitrile; 2,2'-cyclohexa-2,5-diene-1,4-diylidenedipropanedinitrile; 2,5-Cyclohexadiene-1,4-diylidene-alpha,alpha'-dimalononitrile; 2,5-Cyclohexadiene-1,4-Diylidenedimalononitrile; 2,5-Cyclohexadiene-delta1,alpha:4,alpha'-dimalononitrile; 7,7',8, 8'-Tetracyanoquinodimethane; 7,7',8,8'-Tetracyanoquinodimethane; 7,7,8, 8-Tetracyano-p-quinodimethane; 7,7,8,8-Tetracyano-1,4-quinodimethan; 7,7,8,8-Tetracyano-p-quinodimethane; 7,7,8,8-Tetracyanodimethan; 7,7,8,8-Tetracyanoquinodimethane; TCNQ; Tetracyano-p-quinodimethane; Tetracyanoquinodimethan; Tetracyanoquinodimethan(e)

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 10  9  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1712

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC(C#N)=C(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10

> <INCHI_KEY>
InChIKey=NLDYACGHTUPAQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.777309845462746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
128.01229602

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
eth-1-ene-1,1,2,2-tetracarbonitrile

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.03203397866666671

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MASS>
128.091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
95.16

> <JCHEM_REFRACTIVITY>
32.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracyanoethylene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1712

> <NAME>
Tetracyanoethylene

> <CAS>
670-54-2

> <SYNONYMS>
(NC)2CC(CN)2; .delta.2,2'-Bimalononitrile; 1,1,2,2-ethenetetracarbonitrile; 1,1,2,2-Ethylenetetracarbonitrile; 1,1,2,2-Tetracyanoethene; 1,1,2,2-Tetracyanoethylene; Â«deltaÂ»2,2'-Bimalononitrile; delta2,2'-Bimalononitrile; Ethenetetracarbonitrile; ethylene-1,1,2,2-tetracarbonitrile; Ethylenetetracarbonitrile; Percyanoethylene; TCNE; Tetracyanoethene; Tetrakyanethylen

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 10  9  0  0  0  0            999 V2000
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1713

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C#N)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3

> <INCHI_KEY>
InChIKey=ZVQXQPNJHRNGID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.17909396598158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
136.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethylbutanedinitrile

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9154159266666668

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
136.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
39.64660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethylsuccinonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1713

> <NAME>
Tetramethylsuccinonitrile

> <CAS>
3333-52-6

> <SYNONYMS>
2,2,3,3-Tetramethylbutanedinitrile; 2,2,3,3-Tetramethylsuccinonitrile; 2,3-Dicyano-2,3-dimethylbutane; Butanedinitrile, tetramethyl- (9CI); Tetramethyl succinonitrile; Tetramethylsuccinic acid dinitrile; Tetramethylsuccinodinitrile; Tetramethylsuccinotrile; Tetramethylsukcinonitril; TMSN

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 11 11  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0165

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8

> <INCHI_KEY>
InChIKey=VUNCWTMEJYMOOR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.233573886099812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.813116242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorocyclopenta-1,3-diene

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
3.568980819666667

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
272.772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.007000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorocyclopentadiene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0165

> <NAME>
Hexachlorocyclopentadiene

> <CAS>
77-47-4

> <SYNONYMS>
1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiene; 1,2,3,4,5,5-Hexachloro-cyclopenta-1,3-diene; 1,2,3,4,5,5-Hexachlorocyclopenta-1,3-diene; 1,2,3,4,5,5-Hexachlorocyclopentadiene; Graphlox; Hexachloro-1,3-cyclopentadiene; Perchloro-1,3-cyclopentadiene; Perchlorocyclopentadiene

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Pesticide; Pollutant; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

 10 10  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1725

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1(Br)COCOC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2

> <INCHI_KEY>
InChIKey=XVBRCOKDZVQYAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.035824201659915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
210.948020332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6BrNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-5-nitro-1,3-dioxane

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.0206845

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
211.999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.022425804054476

> <JCHEM_POLAR_SURFACE_AREA>
64.28

> <JCHEM_REFRACTIVITY>
35.0068

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-5-nitro-1,3-dioxane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1725

> <NAME>
Bronidox

> <CAS>
30007-47-7

> <SYNONYMS>
5-Brom-5-nitro-1,3-dioxan; 5-Bromo-5-nitro-1,3-dioxane; 5-Bromo-5-nitro-m-dioxane; Bronidox l

> <TYPES>
Inorganic Compound; Organic Compound; Pesticide; Organobromide; Bromide Compound; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 08251413492D          

 20 22  0  0  0  0            999 V2000
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0166

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

> <INCHI_KEY>
InChIKey=WDMKCPIVJOGHBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
34.248123673300555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.784708603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
7.379559831333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
409.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0356438790341

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
84.86039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0166

> <NAME>
1,2,3,4,6,7,8-Heptachlorodibenzofuran

> <CAS>
38998-75-3

> <SYNONYMS>
1,2,3,4,6,7,8-Hepta polychlorinated dibenzofuran; 1,2,3,4,6,7,8-Heptachlorodibenzo[b,d]furan; 1,2,3,4,6,7,8-HpCDF; Heptachlorodibenzofuran; PCDF 131

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413492D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0170

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <INCHI_KEY>
InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926011625898099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
108.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylphenol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
108.1378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.357335371423924

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436049745016864

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-cresol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0170

> <NAME>
p-Cresol

> <CAS>
106-44-5

> <SYNONYMS>
1-Hydroxy-4-methylbenzene; 1-Methyl-4-hydroxybenzene; 4-Cresol; 4-Hydroxytoluene; 4-Methyl phenol; 4-Methyl-phenol; 4-Methylphenol; P-Cresol; p-Cresylate; p-Cresylic acid; p-Hydroxytoluene; p-Kresol; p-Methyl phenol; p-Methylhydroxybenzene; p-Oxytoluene; p-Toluol; p-Tolyl alcohol; para-Cresol; Paracresol; Paramethyl phenol

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Solvent; Disinfectant; Pollutant; Food Toxin; Metabolite; Uremic Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205252D          

 25 26  0  0  0  0            999 V2000
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.9059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1771

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(NC(=O)C1=CC=CC=C1)(N1CCOCC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H19F3N2O4/c1-2-25-14(23)15(16(17,18)19,21-8-10-24-11-9-21)20-13(22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,20,22)

> <INCHI_KEY>
InChIKey=BXCXPMIAMBTWPU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.327796628726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.129691721

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19F3N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.6480512783333325

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
360.3283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.840923354633986

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6191855896012108

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
83.17450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,3,3-trifluoro-2-(morpholin-4-yl)-2-(phenylformamido)propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1771

> <NAME>
Zirconium(IV) bromide

> <CAS>
1377-25-8

> <SYNONYMS>
Ethyl 2-benzamido-3,3,3-trifluoro-2-morpholinopropionate

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Organofluoride; Ether; Amide; Ester; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0172

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

> <INCHI_KEY>
InChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.143467804157192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
145.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichlorobenzene

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
147.002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-dichlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0172

> <NAME>
1,2-Dichlorobenzene

> <CAS>
95-50-1

> <SYNONYMS>
1,2-Dichlorbenzene; Chloroben; Chloroden; Cloroben; Dichloricide; Dichlorobenzene; Dichlorobenzol; Dilantin DB; Dizene; Dowtherm e; o-dichlor benzol; o-dichlorbenzene; o-dichlorbenzol; o-Dichlorobenzene; o-dichlorobenzol; ODB; ODCB; ortho-Dichlorobenzene; Orthodichlorobenzene; Orthodichlorobenzol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Solvent; Pollutant; Food Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1772

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)Br

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=UPSXAPQYNGXVBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.23356091768898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
135.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromobutane

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.317415424333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
137.018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
27.9872

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromobutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1772

> <NAME>
2-Bromobutane

> <CAS>
78-76-2

> <SYNONYMS>
(+/-)-2-Bromobutane; 2-Bromo-butane; 2-Butyl bromide; Methylethylbromomethane; Sec-butyl bromide; sec-C4H9Br; Secondary butyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1773

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3

> <INCHI_KEY>
InChIKey=NEBYCXAKZCQWAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.268814107565696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
164.020063063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromohexane

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.206552754333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
165.071

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.1892

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromohexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1773

> <NAME>
2-Bromohexane

> <CAS>
3377-86-4

> <SYNONYMS>
2-Hexyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1774

> <DATABASE_NAME>
t3db

> <SMILES>
BrCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2

> <INCHI_KEY>
InChIKey=BHELZAPQIKSEDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.71718897842788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
119.957462807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromoprop-1-ene

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.752759873333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
120.976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.458499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1774

> <NAME>
Allyl bromide

> <CAS>
106-95-6

> <SYNONYMS>
1-Bromo-2-propene; 2-Propenyl bromide; 3-Bromo-1-propene; 3-bromoprop-1-ene; 3-Bromopropene; 3-Bromopropylene; Bromallylene; CH2=CHCH2Br

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

 11 11  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1775

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)N(Br)C(=O)N(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3

> <INCHI_KEY>
InChIKey=PIEXCQIOSMOEOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.482916168342456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.9301178

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6BrClN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
1.2257916156666666

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
241.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
43.524800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bcdmh

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1775

> <NAME>
1-Bromo-3-chloro-5,5-dimethylhydantoin

> <CAS>
16079-88-2

> <SYNONYMS>
1-Bromo-3-chloro-5,5-dimethyl-2,4-imidazolidinedione; 1-BROMO-3-CHLORO-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE; Agribrom; Di-halo; Halogene T 30; N-Bromo-N'-chloro-5,5-dimethylhydantoin; Slimicide 78P; Slimicide C 77P

> <TYPES>
Organic Compound; Organochloride; Organobromide; Amide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1776

> <DATABASE_NAME>
t3db

> <SMILES>
BrCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
InChIKey=AGEZXYOZHKGVCM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.091104688318445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
169.973112871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(bromomethyl)benzene

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.7459831673333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
171.034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.9084

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1776

> <NAME>
Benzyl bromide

> <CAS>
100-39-0

> <SYNONYMS>
(bromomethyl)benzene; (Bromomethyl)benzene; .alpha.-bromotoluene; .omega.-bromotoluene; 1-Bromotoluene; a-bromotoluene; Alpha-bromotoluene; Ambap7; Â«omegaÂ»-bromotoluene; Bromomethyl-benzene; Bromophenylmethane; Bromotoluene; Bromotoluene, a; Cyclite; Phenylmethyl bromide; Toluene,alpha-bromo

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1778

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3

> <INCHI_KEY>
InChIKey=VQFAIAKCILWQPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.441421783476619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
135.952377429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopropan-2-one

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.8291188809999996

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
136.975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.79517383275039

> <JCHEM_PKA_STRONGEST_BASIC>
-7.497037845350995

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
23.9315

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromoacetone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1778

> <NAME>
Bromoacetone

> <CAS>
598-31-2

> <SYNONYMS>
.alpha.-bromoacetone; 1-Bromo-2-propanone; 1-Bromoacetone; 1-bromopropan-2-one; 2-Propanone, 1-bromo- (9CI); a-bromoacetone; Acetonyl bromide; Acetyl methyl bromide; Acetylmethyl bromide; Alpha-bromoacetone; B-stoff; BA; Ba (tear gas); Bromo-2-propanone; Bromomethyl methyl ketone; CH3COCH2Br; Martonite; Monobromoacetone

> <TYPES>
Organic Compound; Organobromide; Ketone; Bromide Compound; Plant Toxin; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1779

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
InChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.209366692506634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
155.957462807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromobenzene

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.741998441333333

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
157.008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.6808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1779

> <NAME>
Bromobenzene

> <CAS>
108-86-1

> <SYNONYMS>
1-Bromobenzene; 4-Bromopolystyrene; Bromo-benzene; bromobenzene, 14C-labeled; C6H5Br; Monobromobenzene; PhBr; Phenyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Food Toxin; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

 15 16  0  0  0  0            999 V2000
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3977    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1780

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C)C(=O)N2N1C(CBr)=C(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3

> <INCHI_KEY>
InChIKey=AHEWZZJEDQVLOP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.487425976071282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.000390253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11BrN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(bromomethyl)-2,5,6-trimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.1085549660000003

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
271.111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.530747896462893

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
61.784000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monobromobimane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1780

> <NAME>
Bromobimane

> <CAS>
71418-44-5

> <SYNONYMS>
9,10-Dioxa-syn-(bromomethyl,methyl)(methyl,methyl)bimane; Bimane monobromide; MBB; MBBR; Monobromobimane; Thiolyte MB; ThiolyteÂ® MB reagent

> <TYPES>
Organic Compound; Organobromide; Amide; Ester; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1781

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3

> <INCHI_KEY>
InChIKey=MPPPKRYCTPRNTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.50249970582489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
135.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromobutane

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.3454090646666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
137.018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.1694

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromobutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1781

> <NAME>
1-Bromobutane

> <CAS>
109-65-9

> <SYNONYMS>
1-BROMO-BUTANE; 1-Butyl bromide; BBU; Bromo butane; Bromobutane; Butyl bromide; N-butyl bromide; N-butylbromide; n-C4H9Br

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205412D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0173

> <DATABASE_NAME>
t3db

> <SMILES>
Cl\C=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+

> <INCHI_KEY>
InChIKey=KFUSEUYYWQURPO-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.651352005012485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
95.953355478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-1,2-dichloroethene

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.7412039706666664

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
96.943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-1,2-dichloroethylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0173

> <NAME>
trans-1,2-Dichloroethene

> <CAS>
156-60-5

> <SYNONYMS>
(E)-1,2-Dichloroethene; (E)-1,2-Dichloroethylene; 1,2-Dichloro Ethylene; 1,2-Dichloroethene; 1,2-Dichloroethylene; 1,2-Dichloroethylene (trans); 1,2-trans-Dichloroethene; 1,2-trans-Dichloroethylene; 1,trans-2-Dichloroethene; Acetylene dichloride; cis or trans 1,2-Dichloroethene; cis-1,2-Dichloroethylene; Dichloroethylene-trans; Dioform; Ethene,1,2-dichloro; SYM-dichloroethylene; Trans-1, 2-Dichloroethene; Trans-1,2-Dichloroethylene; Trans-acetylene dichloride; Trans-Di-1, 2-chloroethylene; Trans-Di-1,2-Chloroethylene; Trans-dichloroethene; Trans-dichloroethylene

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205382D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1782

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1OC(CC1O)N1C=C(Br)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)

> <INCHI_KEY>
InChIKey=WOVKYSAHUYNSMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.25153274582661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
305.985134119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11BrN2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.6891104796666663

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
307.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907878827868238

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.040324434416965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835921854685

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
58.664199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromodeoxyuridine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1782

> <NAME>
Bromodeoxyuridine

> <CAS>
59-14-3

> <SYNONYMS>
5-Bdu; 5-BrdU; 5-Bromo-1-(2-deoxy-beta-D-ribofuranosyl)uracil; 5-BROMO-2'-DEOXYURIDINE; 5-Bromo-2'-deoxyuridine (BRDU); 5-Bromo-2-deoxyuridine; 5-Bromo-dURD; 5-Bromodeoxyuridine; 5-Bromodesoxyuridine; 5-Bromouracil deoxyriboside; 5-Bromouracil-2-deoxyriboside; 5-Budr; BDU; BRDU; Bromoouridine; Bromouracil deoxyriboside; Broxuridine; Brudr; BUDR; Radibud; Uridine, 5-bromo-2'-deoxy- ( )

> <TYPES>
Organic Compound; Amine; Organobromide; Ether; Amide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1785

> <DATABASE_NAME>
t3db

> <SMILES>
BrC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CHBr3/c2-1(3)4/h1H

> <INCHI_KEY>
InChIKey=DIKBFYAXUHHXCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.763028012399701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
249.762837973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CHBr3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tribromomethane

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.276419013666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
252.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.792799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribromomethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1785

> <NAME>
Bromoform

> <CAS>
75-25-2

> <SYNONYMS>
Bromoforme; Bromoformio; CHBr3; MBR; Methenyl tribromide; Methyl tribromide; Tribrommethaan; Tribrommethan; Tribromometan; Tribromomethane; Tribromomethane; methyl tribromide; Tribromomethyl radical

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1786

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3

> <INCHI_KEY>
InChIKey=MNDIARAMWBIKFW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.627291493112367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
164.020063063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromohexane

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.2345463946666664

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
165.071

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.371399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromohexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1786

> <NAME>
1-Bromohexane

> <CAS>
111-25-1

> <SYNONYMS>
1-Hexyl bromide; Bromohexane; Hexyl bromide; N-hexyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1788

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)Br

> <INCHI_IDENTIFIER>
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3

> <INCHI_KEY>
InChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.33718923039327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
121.973112871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromopropane

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.7948930293333334

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
122.992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.4632

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromopropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1788

> <NAME>
2-Bromopropane

> <CAS>
75-26-3

> <SYNONYMS>
2-BROMO-PROPANE; iso-C3H7Br; Isopropyl bromide; Isopropylbromide; Sec-propyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  8  8  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1789

> <DATABASE_NAME>
t3db

> <SMILES>
BrN1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2

> <INCHI_KEY>
InChIKey=PCLIMKBDDGJMGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.128604946328839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
176.942541024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4BrNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.08120419033333329

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MASS>
177.984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
30.2166

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-bromosuccinimide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1789

> <NAME>
N-Bromosuccinimide

> <CAS>
128-08-5

> <SYNONYMS>
1-Bromo-2,5-pyrrolidine-dione; 1-Bromo-2,5-pyrrolidinedione; 1-Bromopyrrolidine-2,5-dione; Bromosuccinimide; N-bromosuccimide; N-bromsuccinimid; N-bromsuccinimide; NBS; Succinbromide; Succinbromimide; Succinibromimide; Succinimide, N-bromo- (8CI)

> <TYPES>
Organic Compound; Organobromide; Amide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205382D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1790

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=LQLQRFGHAALLLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.654678346447144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.937789997

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3BrN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.029797400999999987

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
190.983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45869789672864

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.125447508373117

> <JCHEM_PKA_STRONGEST_BASIC>
-6.702316576827645

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
33.57860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromouracil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1790

> <NAME>
5-Bromouracil

> <CAS>
51-20-7

> <SYNONYMS>
1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione; 2,4-Pyrimidinedione, 1,2,3,4-tetrahydro-5-bromo; 5-Bromo-2,4(1H,3H)-pyrimidinedione; 5-Bromo-2,4-dihydroxypyrimidine; 5-Bromo-2,4-pyrimidinediol; 5-bromopyrimidine-2,4(1H,3H)-dione; Bromouracil; Bromuracil; C4H3BrN2O2; Uracil, 5-bromo-; URB

> <TYPES>
Organic Compound; Organobromide; Amide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 13 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1791

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C2N=CC=CC2=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <INCHI_KEY>
InChIKey=ZDASUJMDVPTNTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.700332101183353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.873789081

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H5Br2NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dibromoquinolin-8-ol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.364840400333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
302.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.13522667180072

> <JCHEM_PKA_STRONGEST_BASIC>
3.307854889486033

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
57.2058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
broxyquinoline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1791

> <NAME>
Broxyquinoline

> <CAS>
521-74-4

> <SYNONYMS>
5, 7-Dibromo-8-quinolinol; 5, 7-Dibromoquinolin-8-ol; 5,7-Dibromo-8-quinolinol; 5,7-Dibromo-oxine; 5,7-Dibromooxine; 5,7-Dibromoquinolin-8-ol; Brodiar; Bromoxin; Brossichinolina; Broxichinolinum; Broxiquinoline; Broxykinolin; Broxyquinolin; Colepur; Colipar; Dibromohydroxyquinoline; Dibromoksin; Dibromoquin; Dibromoxin; Dibromoxine; Dibromoxyquinoline; Fenilor; Intensopan; Paramiba; Paramibe; Starogyn

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 22 27  0  0  0  0            999 V2000
    6.0739   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2107   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0174

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=CC3=CC=CC4=C3C3=C(C=CC2=C13)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H

> <INCHI_KEY>
InChIKey=SXQBHARYMNFBPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06420848100081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
276.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[16.3.1.0²,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
5.605132388666666

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MASS>
276.3307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
90.93699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacyclo[16.3.1.0²,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0174

> <NAME>
Indeno(1,2,3-cd)pyrene

> <CAS>
193-39-5

> <SYNONYMS>
1,10-(1,2-Phenylene)pyrene; 1,10-(o-Phenylene)pyrene; 1,10-(ortho-Phenylene)pyrene; 2,3-(o-Phenylene)pyrene; 2,3-o-Phenylenepyrene; 2,3-Phenylenepyrene; Indenopyrene; o-phenylenepyrene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204372D          

 11 11  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1792

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)N(Br)C(=O)N(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6Br2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3

> <INCHI_KEY>
InChIKey=VRLDVERQJMEPIF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.693075100764105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.87960274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6Br2N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
1.375844402

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
285.921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
46.12370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dbdmh

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1792

> <NAME>
1,3-Dibromo-5,5-dimethylhydantoin

> <CAS>
77-48-5

> <SYNONYMS>
1, 3-Dibromo-5,5-dimethylhydantoin; 1,3-Dibromo-5,5-dimethyl-2,4-imidazolidinedione; 5,5-Dimethyl-1,3-dibromohydantoin; Hydantoin, 1,3-dibromo-5,5-dimethyl- (8CI); N,n'-dibromodimethylhydantoin; Takecharge orange

> <TYPES>
Organic Compound; Organobromide; Amide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1793

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3

> <INCHI_KEY>
InChIKey=APQIUTYORBAGEZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.531425806857209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
185.867975422

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4Br2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dibromoethane

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.1331634923333331

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
187.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.913799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromide, ethylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1793

> <NAME>
1,1-Dibromoethane

> <CAS>
557-91-5

> <SYNONYMS>
CH3CHBr2; Dibromoethane; Ethylidene bromide; Ethylidene dibromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1795

> <DATABASE_NAME>
t3db

> <SMILES>
BrCBr

> <INCHI_IDENTIFIER>
InChI=1S/CH2Br2/c2-1-3/h1H2

> <INCHI_KEY>
InChIKey=FJBFPHVGVWTDIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.672095863609629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
171.852325358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH2Br2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromomethane

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.039391276

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
173.835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.0715

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromomethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1795

> <NAME>
Dibromomethane

> <CAS>
74-95-3

> <SYNONYMS>
CH2Br2; Dibrommethan; Dibromoethane; Dibromomethylene; Methylenbromid; Methylene bromide; methylene bromide ion (1+); methylene bromide, 79Br2-labeled; methylene bromide, 80Br-labeled; methylene bromide, 80Br2-labeled; methylene bromide, 82Br-labeled; methylene bromide, 82Br2-labeled; Methylene dibromide; Qmacd\qih

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1796

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Br)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3

> <INCHI_KEY>
InChIKey=XFNJYAKDBJUJAJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.425993124770423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.883625486

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6Br2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromopropane

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.288070181333333

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
201.888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.0414

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromopropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1796

> <NAME>
1,2-Dibromopropane

> <CAS>
78-75-1

> <SYNONYMS>
.+/-.-1,2-Dibromopropane; CH2BrCHBrCH3; Propylene dibromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1797

> <DATABASE_NAME>
t3db

> <SMILES>
BrCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2

> <INCHI_KEY>
InChIKey=VEFLKXRACNJHOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.755506601542578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.883625486

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6Br2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromopropane

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
1.9314548956666666

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
201.888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.488

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromopropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1797

> <NAME>
1,3-Dibromopropane

> <CAS>
109-64-8

> <SYNONYMS>
.alpha.,.gamma.-dibromopropane; .omega.,.omega.'-dibromopropane; a,Â«gammaÂ»-dibromopropane; Alpha,gamma-dibromopropane; Â«omegaÂ»,Â«omegaÂ»'-dibromopropane; CH2BrCH2CH2Br; Dibromo-1,3 propane; Trimethylene bromide; Trimethylene dibromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1798

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2Br)C(N)=N)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)

> <INCHI_KEY>
InChIKey=GMJFVGRUYJHMCO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73667927762298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
467.979651134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18Br2N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.898026095666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
470.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.809875392890211

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
126.52940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brolene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1798

> <NAME>
Dibrompropamidine

> <CAS>
496-00-4

> <SYNONYMS>
4,4'-(Trimethylenedioxy)bis(3-bromobenzamidine); Brolene; Brulidine; Dibromopropamidine; Golden eye

> <TYPES>
Organic Compound; Amine; Organobromide; Ether; Amide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1799

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=PQJJJMRNHATNKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.427574772773726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
165.962942115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7BrO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-bromoacetate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0021953689999998

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
167.001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1620466754958425

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
29.8981

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl bromoacetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1799

> <NAME>
Ethyl bromoacetate

> <CAS>
105-36-2

> <SYNONYMS>
Antol; Bromoacetic acid ethyl ester; Bromoacetic acid, ethyl ester; Ethoxycarbonylmethyl bromide; Ethyl .alpha.-bromoacetate; Ethyl 2-bromoacetate; Ethyl a-bromoacetate; Ethyl alpha-bromoacetate; Ethyl bromacetate; Ethyl bromo acetate; Ethyl bromoacetic acid

> <TYPES>
Organic Compound; Organobromide; Ether; Ester; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

 18 18  0  0  0  0            999 V2000
    3.0789    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1800

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18Br6/c13-7-1-8(14)3-10(16)5-12(18)6-11(17)4-9(15)2-7/h7-12H,1-6H2

> <INCHI_KEY>
InChIKey=LEOCKULGXOQRTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.685160397499914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
635.650876458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7,9,11-hexabromocyclododecane

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
5.818271493999999

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MASS>
641.695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.17439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexabromocyclododecane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1800

> <NAME>
Hexabromocyclododecane

> <CAS>
25637-99-4

> <SYNONYMS>
1,2,5,6,9,10-Hexabromo-cyclodecane; 1,2,5,6,9,10-Hexabromocyclodecane

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1801

> <DATABASE_NAME>
t3db

> <SMILES>
BrCC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
InChIKey=LIGACIXOYTUXAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.487771099420144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
197.968027493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-1-phenylethan-1-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.253732407333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
199.045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.502873578578516

> <JCHEM_PKA_STRONGEST_BASIC>
-7.637261694733869

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.197500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenacyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1801

> <NAME>
Phenacyl bromide

> <CAS>
70-11-1

> <SYNONYMS>
.alpha.-bromoacetophenone; .omega.-bromacetophenone; .omega.-bromoacetophenone; 2-Bromo-1-phenylethanone; 2-Bromoacetophenone; a-bromoacetophenone; Acetophenone, 2-bromo- (8CI); Alpha-bromoacetophenone; Benzoylmethyl bromide; Bromoacetophenone; Bromomethyl phenyl ketone; Halomethyl Phenyl Ketone deriv. 23; Omega-bromacetophenone; Omega-bromoacetophenone; Stauffer 4644

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Ketone; Ester; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205252D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1802

> <DATABASE_NAME>
t3db

> <SMILES>
CCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.491818073851377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
121.973112871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopropane

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.9008403996666665

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
122.992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.5684

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1802

> <NAME>
1-Bromopropane

> <CAS>
106-94-5

> <SYNONYMS>
1-BROMO-PROPANE; Bromo propane; Bromopropane; n-C3H7Br; N-propyl bromide; Propyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

 21 22  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1803

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <INCHI_KEY>
InChIKey=VEORPZCZECFIRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.924285595498276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
539.757080216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12Br4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
7.119985917333333

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MASS>
543.871

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.181778900732154

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.574307492214067

> <JCHEM_PKA_STRONGEST_BASIC>
-7.379814332921378

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
109.7663

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabromobisphenol A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1803

> <NAME>
Tetrabromobisphenol A

> <CAS>
79-94-7

> <SYNONYMS>
2, 2-Bis(3,5-dibromo-4-hydroxyphenyl)propane; 2,2',6,6'-Tetrabromo-4,4'-isopropylidene phenol; 2,2',6,6'-Tetrabromo-4,4'-isopropylidenediphenol; 2,2',6,6'-Tetrabromobisphenol A; 2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane; 2,2-Bis(4-hydroxy-3, 5-dibromophenyl)propane; 2,2-Bis(4-hydroxy-3,5-dibromophenyl)propane; 3,3',5,5'-Tetrabromo bisphenol A; 3,3',5,5'-TETRABROMO-4,4-DIHYDROXY-2,-2-DIPHENYLPROPANE; 3,3',5,5'-Tetrabromo-4,4-dihydroxy-2,2-diphenylpropane; 3,3',5,5'-Tetrabromobisphenol A; 3,5,3', 5'-Tetrabromobisphenol A; 3,5,3',5'-Tetrabromobisphenol A; 4,4'-(1-Methylethylidene)bis(2,6-dibromophenol); 4,4'-(1-Methylethylidene)bisphenol tetrabromo deriv.; 4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol; 4,4'-(propane-2,2-diyl)bis(2,6-dibromophenol); 4,4'-isopropylidene-bis(2,6-dibromophenol); 4,4'-Isopropylidenebis(2, 6-dibromophenol); 4,4'-Isopropylidenebis(2,6-dibromophenol); 4,4'-Isopropylylidenebis(2,6-dibromophenol); 4,4'-Osopropylidenebis (2,6-dibromophenol); 4,4'-propane-2,2-diylbis(2,6-dibromophenol); Bromdian; Fire Guard 2000; Firemaster BP 4A; Firemaster BP4A; Great lakes BA-59P; Phenol, 4, {4'-(1-methylethylidene)bis[2,6-dibromo-}; Phenol, 4, {4'-isopropylidenebis[2,6-dibromo-}; Phenol, 4,4'-(1-methylethylidene)bis-, tetrabromo deriv.; phenol, 4,4'-isopropylidenebis (dibromo-); Phenol, 4,4'-isopropylidenebis(2,6-dibromo- (8CI); Saytex RB 100PC; Saytex RB-100; Saytex RB-100 ABS; Tbbpa CPD; Tetrabromobisphenol a; Tetrabromodian; Tetrabromodiphenylopropane

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1804

> <DATABASE_NAME>
t3db

> <SMILES>
BrC(Br)C(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H

> <INCHI_KEY>
InChIKey=QXSZNDIIPUOQMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.803693314662983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
341.689000652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2-tetrabromoethane

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
1.9969655139999998

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
345.653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.030199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabromoethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1804

> <NAME>
1,1,2,2-Tetrabromoethane

> <CAS>
79-27-6

> <SYNONYMS>
1, 1,2,2-Tetrabromoethane; 1,1,2,2-Tetrabromaethan; 1,1,2,2-Tetrabromoetano; 1,1,2,2-Tetrabromoethane,coloured; 1,1,2,2-Tetrabromoethylene; 1,1,2,2-Tetrabroomethaan; Acetylene tetrabomide; Acetylene tetrabromide; Muthmann's liquid; Muthmanns liquid; S-tetrabromoethane; SYM-tetrabromoethane; TBE; Tetrabromoacetylene; Tetrabromoethane

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205262D          

 12 12  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1805

> <DATABASE_NAME>
t3db

> <SMILES>
BrN1C(=O)N(Br)C(=O)N(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C3Br3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11

> <INCHI_KEY>
InChIKey=ZKWDCFPLNQTHSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.91406847509375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
362.748978822

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3Br3N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tribromo-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.7019904279999998

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
365.762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
60.93000000000001

> <JCHEM_REFRACTIVITY>
48.5334

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribromoisocyanuric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1805

> <NAME>
Tribromoisocyanuric acid

> <CAS>
17497-85-7

> <SYNONYMS>
1,3,5-Tribromo-1,3,5-triazinane-2,4,6-trione; 1,3,5-Tribromo-1,3,5-triazine

> <TYPES>
Organic Compound; Organobromide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1806

> <DATABASE_NAME>
t3db

> <SMILES>
BrC=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Br/c1-2-3/h2H,1H2

> <INCHI_KEY>
InChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.613351403751274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
105.941812743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromoethene

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.5887143926666665

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
106.949

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
17.595399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1806

> <NAME>
Vinyl bromide

> <CAS>
593-60-2

> <SYNONYMS>
1-Bromoethylene; Bromoethene; Bromoethene (9CI); Bromoethylene; Bromoethylene polymer; Bromure de vinyle; C2H3Br; Ethene, bromo-, homopolymer; Ethene, bromo-, homopolymer (9CI); Ethylene, bromo-, polymer; Monobromoethylene; Polybromoethylene; Polyvinyl bromide; Polyvinylbromide; PVBR; Saytex VBR; Vinyl bromide polymer; Vinyl bromide solution; Vinyl bromide, inhibited; Vinyl-13C2 Bromide (gas); Vinylbromid

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1807

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1CBr

> <INCHI_IDENTIFIER>
InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3

> <INCHI_KEY>
InChIKey=WGVYCXYGPNNUQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.0488831156998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
183.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(bromomethyl)-2-methylbenzene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.2594045566666665

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
185.061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.949600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(bromomethyl)-2-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1807

> <NAME>
o-Xylyl bromide

> <CAS>
89-92-9

> <SYNONYMS>
(bromomethyl)methylbenzene; .alpha.-bromo-o-xylene; .alpha.-bromo-ortho-xylene; 1-(Bromomethyl)-2-methylbenzene; 2-(Bromomethyl)toluene; 2-Methylbenzyl bromide; 2-Xylyl bromide; a-bromo-o-xylene; a-bromo-ortho-xylene; Alpha-bromo-o-xylene; Alpha-bromo-ortho-xylene; Benzene, 1-(bromomethyl)-2-methyl- (9CI); O-(bromomethyl)toluene; O-methylbenzyl bromide; o-Xylene, alpha-bromo- (8CI); O-Xylyl bromide; O-XYLYL bromide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1809

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC(CBr)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3

> <INCHI_KEY>
InChIKey=FWLWTILKTABGKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.22329008649225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
183.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(bromomethyl)-3-methylbenzene

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2594045566666665

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
185.061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.949600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(bromomethyl)-3-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1809

> <NAME>
m-Xylyl bromide

> <CAS>
620-13-3

> <SYNONYMS>
.alpha.-bromo-m-xylene; 1-(Bromomethyl)-3-methylbenzene; 3-(Bromomethyl)toluene; 3-bromomethyl-1-methylbenzene; 3-bromomethyltoluene; 3-Methylbenzyl bromide; a-bromo-m-xylene; Alpha-bromo-m-xylene; M-(bromomethyl)toluene; M-methylbenzyl bromide; m-Xylene, alpha-bromo- (8CI); M-XYLYL bromide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0177

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H

> <INCHI_KEY>
InChIKey=RULKYXXCCZZKDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.37435061823421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
229.885975514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H2Cl4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrachlorophenol

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.085859199666666

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
231.891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.331028109862445

> <JCHEM_PKA_STRONGEST_BASIC>
-7.693350461142566

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.258100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrachlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0177

> <NAME>
2,3,4,5-Tetrachlorophenol

> <CAS>
25167-83-3

> <SYNONYMS>
2,3,4,5-Tetrachlorophenate; Tetrachlorophenol; Tetrachlorophenols

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Food Toxin; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205262D          

 14 15  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1818

> <DATABASE_NAME>
t3db

> <SMILES>
[Se]([Se]C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
InChIKey=YWWZCHLUQSHMCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.254654394313402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
313.911293976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10Se2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(phenyldiselanyl)benzene

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.4989999999999997

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
312.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
77.17840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl diselenide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1818

> <NAME>
Diphenyl diselenide

> <CAS>
1666-13-3

> <SYNONYMS>
1,2-Diphenyldiselane; Ambap78; Bis(phenylselenide); Diphenyldiselenide; Phenyl diselenide; Phenyl diselenide (8CI)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Selenium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205262D          

 25 24  0  0  0  0            999 V2000
    7.9280    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -0.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    0.7538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -3.6117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -2.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.3488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550   -2.5091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1841

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N4S8Se/c1-13(2)9(17)21-25(22-10(18)14(3)4,23-11(19)15(5)6)24-12(20)16(7)8/h1-8H3

> <INCHI_KEY>
InChIKey=HXKCUQDTMDYZJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
52.928171861086625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
559.893184136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24N4S8Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl({tris[(dimethylcarbamothioyl)sulfanyl]-λ⁴-selanyl}sulfanyl)carbothioamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
5.1177

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
559.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
151.59649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl({tris[(dimethylcarbamothioyl)sulfanyl]-λ⁴-selanyl}sulfanyl)carbothioamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1841

> <NAME>
Selenium dimethyldithiocarbamate

> <CAS>
144-34-3

> <SYNONYMS>
Methyl selenac; Selenium dimethyldithiocarbamic acid; Selenium tetrakis(dimethyldithiocarbamate); Tatrakis(dimethyl carbamodithioato-s,s')selenium; Tetrakis(dimethylcarbamodithioato-s,s')selenium; Tetrakis(dimethyldithiocarbamato)-selenium

> <TYPES>
Organic Compound; Amine; Selenium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

 29 31  0  0  0  0            999 V2000
    6.8427   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1843

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-

> <INCHI_KEY>
InChIKey=OMFRMAHOUUJSGP-UNOMPAQXSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.294565956607286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
422.12604227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22ClF3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.589955610333334

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MASS>
422.868

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096552843549804

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
109.14160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methyl-3-phenylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1843

> <NAME>
Bifenthrin

> <CAS>
82657-04-3

> <SYNONYMS>
Bifenthrine; Bifentrin; Biphenate; Biphenthrin; Biphentrin; Brigade; Capture; Talstar

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205262D          

 25 27  0  0  1  0            999 V2000
    8.1813   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -3.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2129   -3.7134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4985   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -4.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -5.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -8.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -8.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -8.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  2  0  0  0  0
 11 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1844

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=C[C@@H]1[C@@H](C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=VEMKTZHHVJILDY-UXHICEINSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.925922826603546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
338.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.067613150333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
338.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941315231924194

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
99.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bioresmethrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1844

> <NAME>
Bioresmethrin

> <CAS>
28434-01-7

> <SYNONYMS>
(+)-trans-resmethrin; 1R-trans-Resemethrin; 5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate; Biobenzyfuroline; Resmethrin

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 26 28  0  0  0  0            999 V2000
    2.6041   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -3.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  4 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1846

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3

> <INCHI_KEY>
InChIKey=XQUXKZZNEFRCAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50099790015032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
349.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.84912576

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
349.4229

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196722796632

> <JCHEM_PKA_STRONGEST_BASIC>
-7.131896847976252

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
98.52200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Rody

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1846

> <NAME>
Fenpropathrin

> <CAS>
39515-41-8

> <SYNONYMS>
(+-)-fenpropathrin; 2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester; Danimen; Danitol; Danitol fiori; Danitrol; Fenpropanate; Fenpropathrin, (+-)-isomer; Fenpropathrin, (r)-isomer; Fenpropathrin, (s)-isomer; Fenpropathrine; Herald; Kilumal; Meiothrin; Meothrin; Miothrin; Ortho danitol; RODY; Smash; TAME

> <TYPES>
Organic Compound; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 35 38  0  0  0  0            999 V2000
    6.7603   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -3.7763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -5.0138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.9513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.0763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  2  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1848

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C=C(Cl)C2=CC=C(Cl)C=C2)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-

> <INCHI_KEY>
InChIKey=YXWCBRDRVXHABN-JCMHNJIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91281049071432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
509.096077194

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H22Cl2FNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(4-fluoro-3-phenoxyphenyl)methyl 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.193607997666667

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
510.384

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.311150636068941

> <JCHEM_PKA_STRONGEST_BASIC>
-7.139389374510921

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
134.1979

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1848

> <NAME>
Flumethrin

> <CAS>
69770-45-2

> <SYNONYMS>
Bayticol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205262D          

 35 37  0  0  1  0            999 V2000
   -2.1434   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -7.5059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  2  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1849

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)[C@@H](NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1

> <INCHI_KEY>
InChIKey=INISTDXBRIBGOC-XMMISQBUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.41125857651738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
502.127104902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H22ClF3N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl (2R)-2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.980702692333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
502.913

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98574912297854

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.615907087283446

> <JCHEM_PKA_STRONGEST_BASIC>
0.5758867335120188

> <JCHEM_POLAR_SURFACE_AREA>
71.35

> <JCHEM_REFRACTIVITY>
127.03610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tau-fluvalinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1849

> <NAME>
Tau-fluvalinate

> <CAS>
102851-06-9

> <SYNONYMS>
(RS)-alpha-cyano-3-phenoxybenzyl N-(2-chloro-alpha,alpha,alpha-trifluoro-P-tolyl)-D-valinate; Fluvalinate; Fluvarol; Fluwarol; Klartan; N-[2-chloro-4-(Trifluoromethyl)phenyl]-D-valine cyano(3-phenoxyphenyl)methyl ester; Tau-fluvalinic acid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416182D          

 26 28  0  0  0  0            999 V2000
    2.2259   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1850

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <INCHI_KEY>
InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20833557736321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.07894992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20Cl2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.696099242333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MASS>
391.288

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6914374735348043

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
114.28240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
permethrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1850

> <NAME>
Permethrin

> <CAS>
52645-53-1

> <SYNONYMS>
(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate; 3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester; Acticin; Elimite; Lyclear; Nix

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Pyrethroid; Ester; Drug; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 27 28  0  0  0  0            999 V2000
    7.9697    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1851

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(F)C(F)=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-

> <INCHI_KEY>
InChIKey=ZFHGXWPMULPQSE-WTKPLQERSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96529720626855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
418.057054834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14ClF7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.513537993666668

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
418.734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096960210467077

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.871

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1851

> <NAME>
Tefluthrin

> <CAS>
79538-32-2

> <SYNONYMS>
Force; Forza; Tefluthrine; Tetrafluthrin

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Pyrethroid; Ester; Insecticide; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 30 32  0  0  0  0            999 V2000
   -3.1879   -6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -5.7750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -6.0770    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -4.6480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  2  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1852

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C(Br)C(Br)(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3

> <INCHI_KEY>
InChIKey=YWSCPYYRJXKUDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.75951472636465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
660.809844067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19Br4NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.816482465999999

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
665.007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619199932346653

> <JCHEM_PKA_STRONGEST_BASIC>
-7.129428891078961

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
129.9833

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tralomethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1852

> <NAME>
Tralomethrin

> <CAS>
66841-25-6

> <SYNONYMS>
Bengal fire ant killer; SAGA; Scout; Scout x-tra; Tralomethrine

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organobromide; Ether; Pyrethroid; Ester; Bromide Compound; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205262D          

 23 24  0  0  1  0            999 V2000
    1.9819   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8357    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6009    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1853

> <DATABASE_NAME>
t3db

> <SMILES>
C\C=C/CC1=C(C)[C@H](OC(=O)[C@H]2C(C)(C)[C@@H]2C=C(C)C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=FMTFEIJHMMQUJI-RWRPJIPASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11093002741659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
316.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.442825472333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
316.4345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088157413026774

> <JCHEM_PKA_STRONGEST_BASIC>
-5.95030907207775

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
94.3835

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1853

> <NAME>
Cinerin I

> <CAS>
25402-06-6

> <SYNONYMS>
Chrysanthemummonocarboxylic acid, cinerolone ester; Cinerin; Cinerolone, chrysanthemummonocarboxylic acid ester; Pyrethrin (cinerin I)

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Food Toxin; Pyrethrin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413522D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0182

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHI_KEY>
InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.812560861971923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
94.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6696804943333332

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MASS>
94.1112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.016150276173818

> <JCHEM_PKA_STRONGEST_BASIC>
-5.476712177992348

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.038899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0182

> <NAME>
Phenol

> <CAS>
108-95-2

> <SYNONYMS>
Anbesol; Benzenol; Benzophenol; Campho-phenique cold sore gel; Campho-phenique gel; Campho-phenique liquid; Carbolic acid; Carbolic acid liquid; Carbolic oil; Carbolsaeure; Carbolsaure; Cepastat lozenges; Fenol; Fenolo; Fenosmolin; Fenosmoline; Hydroxy-benzene; Hydroxybenzene; IPH; IZAL; Karbolsaeure; Liquid phenol; Liquified phenol; Monohydroxy benzene; Monohydroxybenzene; Monophenol; Oxybenzene; Paoscle; Phenic; Phenic acid; Phenic alcohol; Phenol alcohol; Phenol liquid; Phenolated water; Phenole; Phenosmolin; Phenyl alcohol; Phenyl hydroxide; Phenylic acid; Phenylic alcohol; PHOH; Synthetic phenol; Tea polyphenol

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Disinfectant; Antiseptic Agent; Pollutant; Drug; Anti-Infective Agent, Local; Food Toxin; Metabolite; Antipsoriatic Agent; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Sclerosing Solution

$$$$

  Mrv0541 02241205262D          

 26 27  0  0  1  0            999 V2000
    4.8745   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7525   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -3.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1854

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=SHCRDCOTRILILT-WOBDGSLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.247991518625724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
360.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.013745460666667

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
360.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088157464644368

> <JCHEM_PKA_STRONGEST_BASIC>
-5.897370191818459

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
100.8698

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinerin II

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1854

> <NAME>
Cinerin II

> <CAS>
121-20-0

> <SYNONYMS>
3-(3-Methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester; 3-(But-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Food Toxin; Pyrethrin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 24 25  0  0  0  0            999 V2000
    3.6229   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1855

> <DATABASE_NAME>
t3db

> <SMILES>
CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C=C(C)C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+

> <INCHI_KEY>
InChIKey=NZKIRHFOLVYKFT-CMDGGOBGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07555167899454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
330.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(pent-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.8873941373333345

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
330.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088159142328127

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9503780622288724

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.9845

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-3-(pent-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1855

> <NAME>
Jasmolin I

> <CAS>
4466-14-2

> <SYNONYMS>
JASMOLIN 1; Jasmoline I; Pyrethrin (jasmolin I)

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Food Toxin; Pyrethrin; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205262D          

 27 28  0  0  1  0            999 V2000
    2.3175   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8357    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6009    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1856

> <DATABASE_NAME>
t3db

> <SMILES>
CC\C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](\C=C(/C)C(=O)OC)C2(C)C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=WKNSDDMJXANVMK-XIGJTORUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.995871217967334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
374.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.458314125666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
374.4706

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088159193945717

> <JCHEM_PKA_STRONGEST_BASIC>
-5.897431264115815

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
105.4708

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jasmolin II

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1856

> <NAME>
Jasmolin II

> <CAS>
1172-63-0

> <SYNONYMS>
Pyrethrin (jasmolin II)

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Food Toxin; Pyrethrin; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205272D          

 24 25  0  0  1  0            999 V2000
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7525   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -5.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1857

> <DATABASE_NAME>
t3db

> <SMILES>
C=C\C=C\CC1=C(C)[C@@H](OC(=O)[C@H]2C(C)(C)[C@@H]2C=C(C)C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+/t16-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=ROVGZAWFACYCSP-WIURDZCKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44229655468218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
328.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.583406151

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
328.4452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.08814337117951

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9525831235249695

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
99.02859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin I

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1857

> <NAME>
Pyrethrin I

> <CAS>
121-21-1

> <SYNONYMS>
(+)-pyrethronyl (+)-trans-chrysanthemate; Chrysanthemum monocarboxylic acid pyrethrolone ester; Piretrina 1; Pyrethrin I (pi); Pyrethrins; Pyrethrolone, chrysanthemum monocarboxylic acid ester

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Food Toxin; Pyrethrin; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205272D          

 27 28  0  0  1  0            999 V2000
    4.8745   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7525   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -5.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1858

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(\C)=C\[C@H]1C(C)(C)[C@@H]1C(=O)O[C@H]1CC(=O)C(C\C=C\C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+/t16-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=VJFUPGQZSXIULQ-QYVAASDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.760831906242856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.1543261393333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
372.4547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088143422797106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.899382667890335

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
105.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1858

> <NAME>
Pyrethrin II

> <CAS>
121-29-9

> <SYNONYMS>
(+)-pyrethronyl (+)-pyrethrate; Buhach; Chrysanthemum cinerareaefolium; Chrysanthemumdicarboxylic acid monomethyl ester pyrethrolone ester; Cinerin I or II; Dalmatian insect powder; Firmotox; Jasmolin I or II; Persian insect powder; Prentox pyrethrum extract; Pyrenone; Pyrethrin; Pyrethrin I or II; Pyrethrins; Pyrethrins and pyrethroids; Pyrethroids; Pyrethrolone ester OF chrsanthemumdicarboxylic acid monomethyl ester; Pyrethrum (insecticide); Pyretrin II; Pyrocide; Pyronyl

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Food Toxin; Pyrethrin; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205412D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1861

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)O[Sb](OC(C)C)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/3C3H7O.Sb/c3*1-3(2)4;/h3*3H,1-2H3;/q3*-1;+3

> <INCHI_KEY>
InChIKey=HYPTXUAFIRUIRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.097325874208856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
298.052887582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H21O3Sb

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(propan-2-yl) stiborite

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.8474999999999993

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
299.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.355028307596153

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
48.642900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triisopropyl stiborite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1861

> <NAME>
Antimony(III) isopropoxide

> <CAS>
18770-47-3

> <SYNONYMS>
Antimony(3+) tripropan-2-olate

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205412D          

 10  9  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1862

> <DATABASE_NAME>
t3db

> <SMILES>
CCO[Sb](OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/3C2H5O.Sb/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3

> <INCHI_KEY>
InChIKey=JGOJQVLHSPGMOC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.690308250259797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
256.00593739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O3Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethyl stiborite

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.6081999999999996

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MASS>
256.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.341836068973619

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
35.3865

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethyl stiborite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1862

> <NAME>
Antimony(III) ethoxide

> <CAS>
10433-06-4

> <SYNONYMS>
Antimony triethoxide; Ethanol, antimony(3+) salt

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0183

> <DATABASE_NAME>
t3db

> <SMILES>
CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3

> <INCHI_KEY>
InChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.424913758595933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
64.007977867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5Cl

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloroethane

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.192822742

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MASS>
64.514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
16.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0183

> <NAME>
Chloroethane

> <CAS>
75-00-3

> <SYNONYMS>
1-Chloroethane; Anodynon; Chelen; Chlorene; Chlorethyl; Chloryl; Chloryl anesthetic; EtCl; Ether hydrochloric; Ether muriatic; Ethyl chloride; Hydrochloric ether; Kelene; Mono-chloroethane; Monochlorethane; Monochloroethane; Muriatic ether; Narcotile

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205412D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1867

> <DATABASE_NAME>
t3db

> <SMILES>
S=[Sb](=S)[Sb](=S)=S

> <INCHI_IDENTIFIER>
InChI=1S/4S.2Sb

> <INCHI_KEY>
InChIKey=FKYZHGUIUPRLRU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.699005004499064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
369.695918848

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
S4Sb2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
distibane-1,1,2,2-tetrathione

> <JCHEM_LOGP>
1.5424

> <JCHEM_MASS>
371.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.7352

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
distibane-1,1,2,2-tetrathione

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1867

> <NAME>
Diantimony tetrasulfide

> <CAS>
12359-48-7

> <SYNONYMS>
Antimony sulfide (Sb2S4); Antimony thioantimonate; Diantimony tetrasulphide

> <TYPES>
Inorganic Compound; Antimony Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 15 14  0  0  0  0            999 V2000
   -0.0490    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    5.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    4.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    3.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    3.1149    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.5953    3.3698    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    3.3698    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1868

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sb](Br)(Br)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9.2BrH.Sb/c3*1-3-4-2;;;/h3*1,3-4H2,2H3;2*1H;/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=TVNLJOAPGNUGKE-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88871076577443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
449.951769202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27Br2Sb

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibromotributylstibane

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
4.871900000000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MASS>
452.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.6793

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromotributylstibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1868

> <NAME>
Dibromotributylantimony

> <CAS>
16629-56-4

> <SYNONYMS>
Dibromotributylantimony(V)

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 24 26  0  0  0  0            999 V2000
   -0.8548    0.9224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    0.3703    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    1.1240    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226    2.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3802   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1869

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Sb](Cl)(CC1=CC=CC=C1)(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C7H7.2ClH.Sb/c3*1-7-5-3-2-4-6-7;;;/h3*2-6H,1H2;2*1H;/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=MLKSJZCMPBHFIL-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.16806476292214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
464.00584913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21Cl2Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tribenzyldichlorostibane

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
5.9783

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MASS>
466.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
103.69850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribenzyldichlorostibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1869

> <NAME>
Dichlorotribenzylantimony

> <CAS>
19493-17-5

> <SYNONYMS>
Dichlorotribenzylantimony(V)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414352D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0184

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O/c1-3(2)4/h1-2H3

> <INCHI_KEY>
InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.4084926234152535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
58.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-one

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.1062798083333333

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
58.0791

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.511239590750403

> <JCHEM_PKA_STRONGEST_BASIC>
-7.194665505565277

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.1948

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0184

> <NAME>
Acetone

> <CAS>
67-64-1

> <SYNONYMS>
2-Ketopropane; 2-Propanone; b-Ketopropane; beta-Ketopropane; Dimethyl formaldehyde; Dimethyl ketone; Dimethylformaldehyde; Methyl ketone; Propanone; Pyroacetic ether; Pyroacetic spirit

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Solvent; Ketone; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205422D          

 18 17  0  0  0  0            999 V2000
    0.9169   -6.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -5.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -4.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -4.2211    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -5.0007    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -5.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073   -6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1884

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sb](Br)(CCCC)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/4C4H9.BrH.Sb/c4*1-3-4-2;;/h4*1,3-4H2,2H3;1H;/q;;;;;+1/p-1

> <INCHI_KEY>
InChIKey=JVFNASPYONXEIE-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35565442839337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
428.103856843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H36BrSb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromotetrabutylstibane

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
5.733900000000002

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MASS>
430.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
87.2388

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromotetrabutylstibane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1884

> <NAME>
Tetrabutylantimony(V) bromide

> <CAS>
45212-19-9

> <SYNONYMS>
Tetrabutylstibanium bromide

> <TYPES>
Organic Compound; Organobromide; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205272D          

 26 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    4.5964   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 Sb  0  3  0  0  0  0  0  0  0  0  0  0
    4.5964    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <DATABASE_ID>
T3D1885

> <DATABASE_NAME>
t3db

> <SMILES>
[Br-].C1=CC=C(C=C1)[Sb+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/4C6H5.BrH.Sb/c4*1-2-4-6-5-3-1;;/h4*1-5H;1H;/q;;;;;+1/p-1

> <INCHI_KEY>
InChIKey=MRSXZVCXTGNNFI-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59295805689594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
507.978656331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20BrSb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraphenylstibanylium bromide

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
6.4144

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MASS>
510.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.89720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraphenylstibonium bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1885

> <NAME>
Tetraphenylantimony bromide

> <CAS>
16894-69-2

> <SYNONYMS>
Stibonium, tetraphenyl-, bromide; Tetraphenylstibanium bromide; Tetraphenylstibonium bromide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Antimony Compound; Organometallic; Bromide Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417122D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0185

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.117976667249204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
106.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-xylene

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
106.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-xylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0185

> <NAME>
p-Xylene

> <CAS>
106-42-3

> <SYNONYMS>
1,4-Dimethylbenzene; 1,4-Dimethylbenzol; 1,4-xylene; 4-methyltoluene; p-dimethylbenzene; p-Methyltoluene; P-Xylene; p-Xylol; para-xylene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Solvent; Pollutant; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205272D          

  6  5  0  0  0  0            999 V2000
    1.4924    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.7846    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1888

> <DATABASE_NAME>
t3db

> <SMILES>
C[Sb](C)(C)(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/3CH3.2BrH.Sb/h3*1H3;2*1H;/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=HGGPVCKBWYYOBU-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.166774386806793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.810918626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9Br2Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromotrimethylstibane

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.0558999999999996

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
326.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.3075

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromotrimethylstibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1888

> <NAME>
Trimethylantimony bromide

> <CAS>
5835-64-3

> <SYNONYMS>
Trimethylantimony(V) bromide

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Bromide Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 19 21  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1892

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C(C=C1)[Sb](C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.Sb/c3*1-2-4-6-5-3-1;/h3*1-5H;

> <INCHI_KEY>
InChIKey=HVYVMSPIJIWUNA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.813372648231656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.021193524

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Sb

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylstibane

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.8122

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
353.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.42290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenylstibine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1892

> <NAME>
Triphenylantimony

> <CAS>
603-36-1

> <SYNONYMS>
Antimony triphenyl; Antimony(III)triphenyl; Trifenylstibin; Triphenyl stibine; Triphenylantimony(III); Triphenylstibane; Triphenylstibine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 27 29  0  0  0  0            999 V2000
    1.9336   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -1.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -2.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -2.9747    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -2.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -1.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -5.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1893

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Sb](OC(C)=O)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.2C2H4O2.Sb/c3*1-2-4-6-5-3-1;2*1-2(3)4;/h3*1-5H;2*1H3,(H,3,4);/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=MPOFCRCFZPKTCF-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8724117946679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
470.047802204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21O4Sb

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(acetyloxy)triphenylstibanyl acetate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.6988

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MASS>
471.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.450716264833505

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
99.85510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(acetyloxy)triphenylstibanyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1893

> <NAME>
Triphenylantimony diacetate

> <CAS>
1538-62-1

> <SYNONYMS>
Bis(acetyloxy)(triphenyl)stiborane; Triphenylantimony diacetic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 37 41  0  0  0  0            999 V2000
    2.7266    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -1.5036    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -2.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459   -2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489   -2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920   -1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1894

> <DATABASE_NAME>
t3db

> <SMILES>
O=C(O[Sb](OC(=O)C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O2.3C6H5.Sb/c2*8-7(9)6-4-2-1-3-5-6;3*1-2-4-6-5-3-1;/h2*1-5H,(H,8,9);3*1-5H;/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=TUWAYFRMQJZRFR-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.242942938708524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
594.079102332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H25O4Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(benzoyloxy)triphenylstibanyl benzoate

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
9.359599999999997

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MASS>
595.3

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.388990451792496

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
141.1961

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(benzoyloxy)triphenylstibanyl benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1894

> <NAME>
Triphenylantimony dibenzoate

> <CAS>
57997-56-5

> <SYNONYMS>
Triphenylantimony(V) dibenzoate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Ester; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 21 23  0  0  0  0            999 V2000
    1.4991    0.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.9224    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    1.5898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1895

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Sb](Cl)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.2ClH.Sb/c3*1-2-4-6-5-3-1;;;/h3*1-5H;2*1H;/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=PDGPVQHGCLPCES-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.793260299248324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
421.958898938

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Cl2Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichlorotriphenylstibane

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.081199999999999

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MASS>
423.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
88.69550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antimony, dichlorotriphenyl-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1895

> <NAME>
Triphenylantimony dichloride

> <CAS>
594-31-0

> <SYNONYMS>
Antimony, triphenyldichloride; Dichlorid trifenylantimonicny; Dichloro(triphenyl)stiborane; Dichlorotriphenylantimony; Dichlorotriphenylstibine; Stibine, triphenyl-, dichloride; Stibine, triphenyl-, dichloride (6CI); Triphenyl antimony dichloride; Triphenylstibine dichloride

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205272D          

 26 27  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.0000    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    5.8043    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  CHG  2   2  -1  14   1
M  END
> <DATABASE_ID>
T3D1897

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl.C1=CC=C(C=C1)[C+](C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15.6ClH.Sb/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;;;/h1-15H;6*1H;/q+1;;;;;;;+5/p-6

> <INCHI_KEY>
InChIKey=GASWLBDVMZXHOP-UHFFFAOYSA-H

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.18505543855921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
573.834309766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15Cl6Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorostibanuide; triphenylmethylium

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
2.0307067670000007

> <ALOGPS_LOGS>
-8.52

> <JCHEM_MASS>
577.8

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.58690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorostibanuide; triphenylmethylium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1897

> <NAME>
Triphenylcarbenium hexachloroantimonate

> <CAS>
52704-88-8

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205272D          

 31 36  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 22 31  2  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1898

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC=CC([Sb](C3=CC=CC4=CC=CC=C34)C3=C4C=CC=CC4=CC=C3)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C10H7.Sb/c3*1-2-6-10-8-4-3-7-9(10)5-1;/h3*1-7H;

> <INCHI_KEY>
InChIKey=FXMLATQFGNVJFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94164311177304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
502.068143716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H21Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(naphthalen-1-yl)stibane

> <ALOGPS_LOGP>
8.86

> <JCHEM_LOGP>
7.8187999999999995

> <ALOGPS_LOGS>
-8.59

> <JCHEM_MASS>
503.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
125.77350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(naphthalen-1-yl)stibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1898

> <NAME>
Tris(1-naphthyl)antimony

> <CAS>
27309-70-2

> <SYNONYMS>
Antimony tri-alpha-naphthyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 31 33  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1899

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)[Sb](C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/3C7H4F3.Sb/c3*8-7(9,10)6-4-2-1-3-5-6;/h3*1-2,4-5H;

> <INCHI_KEY>
InChIKey=FYZWFHUZJNROTI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.155632859525845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
555.983347273

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H12F9Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris[3-(trifluoromethyl)phenyl]stibane

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
7.4606

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
557.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
94.34400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris[3-(trifluoromethyl)phenyl]stibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1899

> <NAME>
Tris(3-(trifluoromethyl)phenyl)antimony

> <CAS>
386-91-4

> <SYNONYMS>
3-(2-N-Methylbenzimidazolyl)-7-N,N-diethylaminocoumarin; Coumarin 30; Coumarin 515

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organofluoride; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 29 30  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
M  CHG  2   2  -1  15   1
M  RAD  1  15   2
M  END
> <DATABASE_ID>
T3D1900

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Sb-](Cl)(Cl)(Cl)(Cl)Cl.BrC1=CC=C(C=C1)[N+](C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Br3N.6ClH.Sb/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;;;;;;;/h1-12H;6*1H;/q+1;;;;;;;+5/p-6

> <INCHI_KEY>
InChIKey=SDHBPVANTRLAKE-UHFFFAOYSA-H

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.05278504903296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
809.568921616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12Br3Cl6NSb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorostibanuide; tris(4-bromophenyl)azaniumyl

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.189328788528254

> <ALOGPS_LOGS>
-8.98

> <JCHEM_MASS>
816.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
13.59

> <JCHEM_REFRACTIVITY>
102.08690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorostibanuide; tris(4-bromophenyl)ammonio

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1900

> <NAME>
Tris(4-bromophenyl)aminium hexachloroantimonate

> <CAS>
24964-91-8

> <SYNONYMS>
P,p',p''-tribromotriphenylamine; Tris(4-bromophenyl)amine; Tris(4-bromophenyl)aminium hexachloroantimonic acid; Tris(p-bromophenyl)amine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Organobromide; Antimony Compound; Organometallic; Bromide Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 09231415512D          

 10  9  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1902

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)[Sb](N(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/3C2H6N.Sb/c3*1-3-2;/h3*1-2H3;/q3*-1;+3

> <INCHI_KEY>
InChIKey=ZUSRFDBQZSPBDV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.402490825848368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
253.053890635

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H18N3Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[bis(dimethylamino)stibanyl]dimethylamine

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.629800000000001

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
253.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.468969111151141

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
41.6802

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[bis(dimethylamino)stibanyl]dimethylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1902

> <NAME>
Tris(dimethylamino)antimony

> <CAS>
7289-92-1

> <SYNONYMS>
Tris(dimethylamino)antimony(V)

> <TYPES>
Organic Compound; Amine; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 22 24  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1903

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1[Sb](C1=CC=CC=C1C)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/3C7H7.Sb/c3*1-7-5-3-2-4-6-7;/h3*2-5H,1H3;

> <INCHI_KEY>
InChIKey=LDXFCCZPPSEDCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.537138453009035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
394.068143716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(2-methylphenyl)stibane

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
6.213799999999999

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
395.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.54650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-methylphenyl)stibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1903

> <NAME>
Tris(o-tolyl)antimony

> <CAS>
23822-15-3

> <SYNONYMS>
Tris(2-methylphenyl)stibine; Tris(O-tolyl)antimony

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 22 24  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1904

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1)[Sb](C1=CC=C(C)C=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C7H7.Sb/c3*1-7-5-3-2-4-6-7;/h3*3-6H,1H3;

> <INCHI_KEY>
InChIKey=ABFAUGNOBBCFOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.31373830440775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
394.068143716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(4-methylphenyl)stibane

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.213799999999999

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
395.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.54650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stibine, tris(4-methylphenyl)-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1904

> <NAME>
Tris(p-tolyl)antimony

> <CAS>
5395-43-7

> <SYNONYMS>
Tri-p-tolylantimony; Tri-p-tolylstibine; Tris(4-methylphenyl)stibine; Tris(P-tolyl)antimony; Tris(p-tolyl)stibine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  4  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1906

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2

> <INCHI_KEY>
InChIKey=UOORRWUZONOOLO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.756149571087633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
109.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8844621376666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
110.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.276600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloropropene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1906

> <NAME>
cis-1,3-Dichloropropene

> <CAS>
10061-01-5

> <SYNONYMS>
(1Z)-1,3-Dichloro-1-propene; (1Z)-1,3-dichloroprop-1-ene; (Z)-1,3-Dichloro-1-propene; (Z)-1,3-Dichloropropene; .alpha.,.gamma.-dichloropropylene; .alpha.-chloroallyl chloride; .gamma.-chloroallyl chloride; 1,3-Dichloro-1-propene; 1,3-Dichloro-1-propene (Z); 1,3-Dichloro-2-propene; 1,3-Dichloropropene; 1,3-Dichloropropene (cis+trans); 1,3-DICHLOROPROPENE, HIGH BOILING, PRACT; 1,3-Dichloropropene-1; 1,3-DICHLOROPROPENE-1,LOW BOILING; 1,3-Dichloropropylene; 1-Propene, 1,3-dichloro-, (Z)- (9CI); 3-Chloropropenyl chloride; cis-1,3-Dichloro-1-Propene; cis-1,3-Dichloropropylene; Cis-DCP; D-d mixture; Dichloropropene; Nemex; Telone; Telone c; Telone II; Vidden d

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 08251413472D          

 25 29  0  0  0  0            999 V2000
    2.4277    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340   -0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9497    1.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0322    0.2530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3484    1.1082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4906    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050   -0.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9988    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -0.1479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.3937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.0141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.1235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    2.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    1.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -0.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  1  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
  2 20  1  6  0  0  0
  3 21  1  6  0  0  0
  4 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 24  1  1  0  0  0
  7 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0017

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])[C@@]2([H])[C@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

> <INCHI_KEY>
InChIKey=DFBKLUNHFCTMDC-PICURKEMNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.362931902832536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.87063112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.9471772736666666

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MASS>
380.909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206797485154136

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
78.0071

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dieldrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0017

> <NAME>
Dieldrin

> <CAS>
60-57-1

> <SYNONYMS>
(1Aalpha,2beta,2aalpha,3beta,6beta,6aalpha,7beta,7aalpha)-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene; (1R,4S,4AS,5R,6R,7S,8S,8ar)-1,2,3,4,10,10-hexachloro-1,4,4a,5,6,7,8,8a-octahydro-6,7-epoxy-1,4:5,8-dimethanonaphthalene; 1,2,3,4,10,10-Hexachloro-6,7-epoxy-1,4,4a,5,6,7,8,8a-octahydro-1,4-endo-exo-5,8-dimethanonaphthalene; Aldrin epoxide; Alvit; Alvit 55; Deildrin; Dieldren; Dieldrex; Dieldrine; Dieldrite; Dieldrix; Dielmoth; Dildrin; Dorytox; Exo-dieldrin; HEOD; Hexachloroepoxyoctahydro-endo,exo-dimethanonaphthalene; Illoxol; Insectlack; Kombi-albertan; Murdiel; Octalox; Oxralox; Panoram D-31; Quintox; Shelltox; Termitox; Termitoxrm

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Pollutant; Synthetic Compound

$$$$

  Mrv0541 09061400062D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1907

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(Cl)=C(/[H])CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-

> <INCHI_KEY>
InChIKey=UOORRWUZONOOLO-UPHRSURJSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.619755169622907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
109.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8844621376666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
110.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.276600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telone II

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1907

> <NAME>
trans-1,3-Dichloropropene

> <CAS>
10061-02-6

> <SYNONYMS>
(1E)-1,3-Dichloro-1-propene; (1E)-1,3-dichloroprop-1-ene; (E)-1,3-Dichloro-1-propene; (E)-1,3-Dichloropropene; 1,3-dichloro-1-propene; 1,3-dichloro-1-propene, (E)-isomer; 1,3-dichloro-1-propene, (Z)-isomer; 1,3-Dichloro-1-propylene; 1,3-Dichloro-2-propene; 1,3-Dichloropropene; 1,3-dichloropropene; 1,3-Dichloropropene (mixed isomers); 1,3-Dichloropropene (mixed); 1,3-Dichloropropene (technical grade); 1,3-DICHLOROPROPENE (TELONE II); 1,3-Dichloropropene-1; 1,3-dichloropropylene; 2,3-DICHLOROPROPENE; 3-Chloroallyl chloride; 3-Chloropropenyl chloride; Alpha,gamma-dichloropropylene; Alpha-chloroallyl chloride; Chloroallyl c hloride; Chloroallyl chloride; Chloropropenyl chloride; Cis-dichloropropene; Di-trapex CP; Dichloropropene; Dichloropropene, 1,3- (Telone II); Dorlone; Dorlone II; E-1,3-Dichloropropene; Gamma-chloroallyl chloride; Nematox; Nemex; Propylene, 1,3-dichloro-, (trans); Sjpdadfhruf`d`; Telone; Telone c; Telone C17; Telone ec; Telone II; Telone II soil fumigant; Telone II, technical; Telone II, technical grade; Telone II-b; Telone IIr; trans-1,3-Dichloro-1-Propene; trans-1,3-Dichloropropylene; trans-3-Chloroallyl chloride; Trans-telone; Tri-form; Vorlex 201

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1908

> <DATABASE_NAME>
t3db

> <SMILES>
CC=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3

> <INCHI_KEY>
InChIKey=ZAIDIVBQUMFXEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.565233911310237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
109.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.2477722976666668

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
110.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.048899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dichloropropene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1908

> <NAME>
1,1-Dichloropropene

> <CAS>
563-58-6

> <SYNONYMS>
1, 1-Dichloro-1-propene; 1,1-Dichloro-1-propene; 1,1-dichloroprop-1-ene; 1,1-Dichloropropylene; 1-Propene, 1,1-dichloro- (9CI)

> <TYPES>
Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
M  END
> <DATABASE_ID>
T3D1909

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Cl)=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3/b3-2-

> <INCHI_KEY>
InChIKey=PPKPKFIWDXDAGC-IHWYPQMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.512126975484305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
109.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.8135433473333331

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
110.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.3981

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloropropene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1909

> <NAME>
1,2-Dichloropropene

> <CAS>
563-54-2

> <SYNONYMS>
(1E)-1,2-Dichloro-1-propene; 1,2-Dichloropropylene; Dichlor; Dichlorpropen-gemisch; PDC; Propylene dichloride

> <TYPES>
Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1910

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2

> <INCHI_KEY>
InChIKey=FALCMQXTWHPRIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.492808674328817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
109.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.8040277096666666

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
110.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.1912

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichloropropene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1910

> <NAME>
2,3-Dichloropropene

> <CAS>
78-88-6

> <SYNONYMS>
1,2-Dichloro-2-propene; 2,3-Dichloro-1-propene; 2,3-dichloroprop-1-ene; 2,3-Dichloropropene-(1); 2,3-Dichloropropylene; 2-Chloroallyl chloride; 3-Dichloro-propene; Propylene, 2,3-dichloro

> <TYPES>
Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1911

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2

> <INCHI_KEY>
InChIKey=VRTNIWBNFSHDEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.567074052837256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
109.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.235964873666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
110.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.5291

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dichloropropene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1911

> <NAME>
3,3-Dichloropropene

> <CAS>
563-57-5

> <SYNONYMS>
1,1-Dichloro-3-propene; 3,3-Dichloro-1-propene; 3,3-Dichloropropylene

> <TYPES>
Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1917

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Br/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

> <INCHI_KEY>
InChIKey=KTADSLDAUJLZGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.997109325483557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
231.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Br

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-2-phenylbenzene

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.389223803333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
233.104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.81700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-bromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1917

> <NAME>
2-Monobromobiphenyl

> <CAS>
252-07-7

> <SYNONYMS>
(-)-epothilone a; EP; EPOA; Epothilon a; Epothilone a; Epothilones

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08261423182D          

 14 15  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1918

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8H

> <INCHI_KEY>
InChIKey=ODVMOIOUMCXTPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
24.32975497503611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibromo-3-phenylbenzene

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
312.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-3-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1918

> <NAME>
2,3-Dibromobiphenyl

> <CAS>
115245-06-2

> <SYNONYMS>
2,3-Dibromo-1,1'-biphenyl; Dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1921

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=C(Br)C(Br)=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H

> <INCHI_KEY>
InChIKey=NYSAPLQZKHQBSO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.202916011433643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-phenylbenzene

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1921

> <NAME>
2,3,4,5-Tetrabromobiphenyl

> <CAS>
115245-09-5

> <SYNONYMS>
1,2,3,4-tetrabromo-5-phenyl-benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1923

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=C(Br)C=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

> <INCHI_KEY>
InChIKey=XKHIVUOSQAVYRG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18291480329598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(2,3,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(2,3,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1923

> <NAME>
2,2',3,3',4,6'-Hexabromobiphenyl

> <CAS>
119264-50-5

> <SYNONYMS>
2,2',3,3',4,6'-hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1924

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(=C1)C1=C(Br)C=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=GZMBPIKAXBKPFU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.340343742072605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-tribromo-3-(2,3,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-tribromo-3-(2,3,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1924

> <NAME>
2,2',3,3',5,6'-Hexabromobiphenyl

> <CAS>
119264-51-6

> <SYNONYMS>
2,2',3,3',5,6'-hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1925

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=C(Br)C=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-1-2-7(14)6(3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=HHVQNEPCJRJARM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.48168100603436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrabromo-4-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.931

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrabromo-4-(2,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1925

> <NAME>
2,2',3,4,5',6-Hexabromobiphenyl

> <CAS>
119264-52-7

> <SYNONYMS>
2,2',3,4,5',6-hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1926

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=C(Br)C(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=QYSHJTQTFZMBRT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43912115477919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrabromo-3-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrabromo-3-(2,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1926

> <NAME>
2,2',3,5,5',6-Hexabromobiphenyl

> <CAS>
119264-53-8

> <SYNONYMS>
2,2',3,5,5',6-hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 17 17  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0194

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3

> <INCHI_KEY>
InChIKey=XXFSYINDUHLBIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.914120739381318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl 2-methyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.3040987586666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
236.2637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.651816907313345

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
63.98220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl 2-methyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0194

> <NAME>
Bis(2-methoxyethyl) phthalate

> <CAS>
34006-76-3

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, butyl methyl ester; 2-O-butyl 1-O-methyl benzene-1,2-dicarboxylate; Bis(2-methoxyethyl) phthalic acid; Butyl methyl phthalate; Methyl butyl phthalate; Phthalic acid, butyl methyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1927

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(=C1)C1=C(Br)C(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

> <INCHI_KEY>
InChIKey=DIMYEFPFSWJMHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.805178226265674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrabromo-3-(2,3,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrabromo-3-(2,3,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1927

> <NAME>
2,2',3,3',5,5',6-Heptabromobiphenyl

> <CAS>
119264-54-9

> <SYNONYMS>
1,2,4,5-tetrabromo-3-(2,3,5-tribromophenyl)benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1928

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-4-1-6(14)9(7(15)2-4)5-3-8(16)11(18)12(19)10(5)17/h1-3H

> <INCHI_KEY>
InChIKey=GPCHVALQFNFSDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91293326279538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,4,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,4,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1928

> <NAME>
2,2',3,4,4',5,6'-Heptabromobiphenyl

> <CAS>
119264-55-0

> <SYNONYMS>
2,2',3,4,4',5,6'-heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1930

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(Br)=C1C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-4-2-1-3-5(14)6(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

> <INCHI_KEY>
InChIKey=FDSVFTKTWCIQCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.99191091664935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,6-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,6-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1930

> <NAME>
2,2',3,4,5,6,6'-Heptabromobiphenyl

> <CAS>
119264-57-2

> <SYNONYMS>
2,2',3,4,5,6,6'-heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1931

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-4-1-5(14)9(6(15)2-4)10-11(18)7(16)3-8(17)12(10)19/h1-3H

> <INCHI_KEY>
InChIKey=TVKXXBLCBLCNCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.54903214365841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrabromo-3-(2,4,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrabromo-3-(2,4,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1931

> <NAME>
2,2',3,4',5,6,6'-Heptabromobiphenyl

> <CAS>
119264-58-3

> <SYNONYMS>
2,2',3,4',5,6,6'-heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1932

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1Br)C1=C(Br)C=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H

> <INCHI_KEY>
InChIKey=TUXCLUQAWBNRIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83479227044581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrabromo-4-(2,3,4,6-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrabromo-4-(2,3,4,6-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1932

> <NAME>
2,2',3,3',4,4',6,6'-Octabromobiphenyl

> <CAS>
119264-59-4

> <SYNONYMS>
2,2',3,3',4,4',6,6'-octabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1933

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

> <INCHI_KEY>
InChIKey=XWEDREXJLOGPJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
43.74437577913856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrabromo-4-(2,3,5,6-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrabromo-4-(2,3,5,6-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1933

> <NAME>
2,2',3,3',4,5,6,6'-Octabromobiphenyl

> <CAS>
119264-60-7

> <SYNONYMS>
2,2',3,3',4,5',6,6'-octabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1934

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-3-1-4(14)6(5(15)2-3)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

> <INCHI_KEY>
InChIKey=PFBOUFHNJQYEJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80092679704613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,4,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,4,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1934

> <NAME>
2,2',3,4,4',5,6,6'-Octabromobiphenyl

> <CAS>
119264-61-8

> <SYNONYMS>
2,2',3,4,4',5,6,6'-octabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 21 22  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1935

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(Br)=C1C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12HBr9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

> <INCHI_KEY>
InChIKey=LWICCBMIAPTSTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
47.011692930352126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
855.272863855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HBr9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4,6-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
10.539244806

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MASS>
864.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
119.79940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4,6-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1935

> <NAME>
2,2',3,3',4,4',5,6,6'-Nonabromobiphenyl

> <CAS>
60586-57-4

> <SYNONYMS>
2,2',3,3',4,4',5,6,6'-Nonabromo-1,1'-biphenyl; Bromkal 80-9D; Nonabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 21 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1936

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12HBr9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

> <INCHI_KEY>
InChIKey=WOYQCNXYPKFHRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
46.9233013924583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
855.272863855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HBr9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
10.539244806

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MASS>
864.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
119.79940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,5,6-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1936

> <NAME>
2,2',3,3',4,5,5',6,6'-Nonabromobiphenyl

> <CAS>
119264-63-0

> <SYNONYMS>
2,2',3,3',4,5,5',6,6'-nonabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 23 24  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0195

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

> <INCHI_KEY>
InChIKey=IRIAEXORFWYRCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87215133894847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
312.136159128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl 2-butyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.028571876

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
312.3597

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.660777917935739

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
88.59480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl butyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0195

> <NAME>
Benzyl butyl phthalate

> <CAS>
85-68-7

> <SYNONYMS>
1,2-Benzenedicarboxylic acid butyl phenylmethyl ester; 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester; 1-Benzyl 2-butyl phthalate; Benzyl butyl phthalic acid; Benzyl butylphthalate; Benzyl n-butyl phthalate; Butyl benzyl phthalate; Butyl phenylmethyl 1,2-benzenedicarboxylate; Butylbenzyl phthalate; Butylbenzylphthalate; N-butyl benzyl phthalate; Santicizer 160; Sicol; Sicol 160; Unimoll BB

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1937

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

> <INCHI_KEY>
InChIKey=RBEVZFMPNHHLPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78502547383357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.931

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1937

> <NAME>
2,2',3,4,5,5'-Hexabromobiphenyl

> <CAS>
120991-47-1

> <SYNONYMS>
1,2,3,4-tetrabromo-5-(2,5-dibromophenyl)benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1938

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

> <INCHI_KEY>
InChIKey=SBPKBQJLKKDLLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.312645179509026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(3,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.931

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(3,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1938

> <NAME>
2,3,3',4,5,5'-Hexabromobiphenyl

> <CAS>
120991-48-2

> <SYNONYMS>
2,3,3',4,5,5'-hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1939

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC=C1C1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

> <INCHI_KEY>
InChIKey=DRKHIWKXLZCAKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.026154987934603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-2-(2-bromophenyl)benzene

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-2-(2-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1939

> <NAME>
2,2'-Dibromobiphenyl

> <CAS>
13029-09-9

> <SYNONYMS>
1,1'-Biphenyl, 2,2'-dibromo- (9CI); 2'-Dibromo-biphenyl; 2,2'-Dibromo-1,1'-biphenyl; Biphenyl, 2,2'-dibromo- (8CI); O,o'-dibromobiphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 22 23  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1940

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C(C(Br)=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12Br10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

> <INCHI_KEY>
InChIKey=AQPHBYQUCKHJLT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.21365450168279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
933.18337647

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12Br10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(pentabromophenyl)benzene

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
11.307997431333334

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MASS>
943.168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
127.4222

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decabromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1940

> <NAME>
2,2',3,3',4,4',5,5',6,6'-Decabromobiphenyl

> <CAS>
13654-09-6

> <SYNONYMS>
Berkflam B 10; Decabromo-1,1'-biphenyl; Decabromobiphenyl; Decabromodiphenyl; Flammex B 10; Perbromobiphenyl; Polybrominated biphenyls

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1943

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC=C1)C1=CC(Br)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H

> <INCHI_KEY>
InChIKey=LPLLWKZDMKTEMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.90566580684524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-3-(3-bromophenyl)benzene

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-3-(3-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1943

> <NAME>
3,3'-Dibromobiphenyl

> <CAS>
16400-51-4

> <SYNONYMS>
3,3'-dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08261423182D          

 13 14  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1944

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

> <INCHI_KEY>
InChIKey=USYQKCQEVBFJRP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.435551090367216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
231.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Br

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-3-phenylbenzene

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.389223803333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
233.104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
58.81700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1944

> <NAME>
3-Monobromobiphenyl

> <CAS>
2113-57-7

> <SYNONYMS>
3-Bromo diphenyl; 3-Bromo-1,1'-biphenyl; 3-Bromobiphenyl; M-bromobiphenyl; WLN: er CR

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1948

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

> <INCHI_KEY>
InChIKey=NDRKXFLZSRHAJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
43.987601118603365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1948

> <NAME>
Octabromobiphenyl

> <CAS>
27858-07-7

> <SYNONYMS>
ar,ar,ar,ar,ar',ar',ar',ar'-Octabromo-1,1'-biphenyl; OBB; Octabromodiphenyl; Tetrabromo(tetrabromophenyl)benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1949

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-5-3-1-2-4(7(5)14)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H

> <INCHI_KEY>
InChIKey=SMVYDWVPKUOWAJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.43734529320025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1949

> <NAME>
Heptabromobiphenyl

> <CAS>
35194-78-6

> <SYNONYMS>
Heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414392D          

  8  8  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0196

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <INCHI_KEY>
InChIKey=QWVGKYWNOKOFNN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.831811609453332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
108.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylphenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
108.1378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.37449852812061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462420484988653

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-cresol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0196

> <NAME>
o-Cresol

> <CAS>
95-48-7

> <SYNONYMS>
1-Hydroxy-2-methylbenzene; 1-Methyl-2-hydroxybenzene; 2-Cresol; 2-Hydroxytoluene; 2-Methylphenol; O-Cresol; o-Cresylic acid; o-Hydroxytoluene; o-Methylphenol; o-Methylphenylol; o-Oxytoluene; o-Toluol; ortho-Cresylic acid; ortho-Hydroxytoluene; ortho-Methylphenol; ortho-Methylphenylol; ortho-Oxytoluene; ortho-Toluol

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Solvent; Disinfectant; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204382D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1951

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=CC(Br)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H

> <INCHI_KEY>
InChIKey=SGDPXKBCMMVXTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78990953699446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1951

> <NAME>
2,2',4,4',5,6'-Hexabromobiphenyl

> <CAS>
36402-15-0

> <SYNONYMS>
2,2',4,4',5,6'-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1954

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(=C1)C1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8H

> <INCHI_KEY>
InChIKey=QNZTUODKOQEMNY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.417663612342285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-3-(2-bromophenyl)benzene

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-3-(2-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1954

> <NAME>
2,3'-Dibromobiphenyl

> <CAS>
49602-90-6

> <SYNONYMS>
2,3'-dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1955

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H

> <INCHI_KEY>
InChIKey=FPYGQQPAMXFHJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.615534758614594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-(2-bromophenyl)benzene

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-4-(2-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1955

> <NAME>
2,4'-Dibromobiphenyl

> <CAS>
49602-91-7

> <SYNONYMS>
2,4'-Dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1956

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=MKDZJIHLRSIZOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.788346960856302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-phenylbenzene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.06260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1956

> <NAME>
Tribromobiphenyl

> <CAS>
51202-79-0

> <SYNONYMS>
1,2,3-tribromo-4-phenyl-benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1957

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=BWVLLEHUUJBZMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.67490182328335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dibromo-1-phenylbenzene

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromo-1-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1957

> <NAME>
2,4-Dibromobiphenyl

> <CAS>
53592-10-2

> <SYNONYMS>
2,4'-Dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1958

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(=C1)C1=CC(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

> <INCHI_KEY>
InChIKey=OIQABQOZOVLYRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96406510913195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-tribromo-3-(2,3,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-tribromo-3-(2,3,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1958

> <NAME>
2,2',3,3',5,5'-Hexabromobiphenyl

> <CAS>
55066-76-7

> <SYNONYMS>
2,2',3,3',5,5'-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1961

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=MHQCPXUMZCNOSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.609932424599293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dibromo-2-phenylbenzene

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibromo-2-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1961

> <NAME>
2,5-Dibromobiphenyl

> <CAS>
57422-77-2

> <SYNONYMS>
1,1'-Biphenyl, 2,5-dibromo; 2,5-Dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1962

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(Br)=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H

> <INCHI_KEY>
InChIKey=KCYUDWBWEGNDFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.127174324878084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dibromo-2-phenylbenzene

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.43980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-2-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1962

> <NAME>
2,6-Dibromobiphenyl

> <CAS>
59080-32-9

> <SYNONYMS>
2,6-Dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1963

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=YCLZBYQDXVJFII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.839623533894116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-phenylbenzene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.06260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tribromobiphenl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1963

> <NAME>
2,4,6-Tribromobiphenyl

> <CAS>
59080-33-0

> <SYNONYMS>
2,4,6-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1964

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H

> <INCHI_KEY>
InChIKey=IYDNWMCMGNRWET-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.57558610325495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dibromo-2-(2-bromophenyl)benzene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibromo-2-(2-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1964

> <NAME>
2,2',5-Tribromobiphenyl

> <CAS>
59080-34-1

> <SYNONYMS>
2,2',5-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1965

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(=C1)C1=CC(Br)=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=HSYRZFKOZZOCNA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.075425091593036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dibromo-2-(3-bromophenyl)benzene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibromo-2-(3-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1965

> <NAME>
2,3',5-Tribromobiphenyl

> <CAS>
59080-35-2

> <SYNONYMS>
2,3',5-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1969

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-6-1-2-9(15)8(3-6)12-10(16)4-7(14)5-11(12)17/h1-5H

> <INCHI_KEY>
InChIKey=NVKQKAZYUPPRJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30526289968196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1969

> <NAME>
2,2',4,5',6-Pentabromobiphenyl

> <CAS>
59080-39-6

> <SYNONYMS>
2,2',4,5',6-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1970

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C=C1Br)C1=CC(Br)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

> <INCHI_KEY>
InChIKey=HMBBJSKXDBUNNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15996695250957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexabromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1970

> <NAME>
2,2',4,4',5,5'-Hexabromobiphenyl

> <CAS>
59080-40-9

> <SYNONYMS>
2,2',4,4',5,5'-Hexabromo-1,1'-biphenyl; 2,2'4,4',5,5'-Hexabromo-1,1'-biphenyl; 2,2'4,4'5,5'-Hexabromo-1,1'-biphenyl; 2,4,5,2',4',5'-Hexabromobiphenyl; Brominated biphenyl; Firemaster FF-1; Firemaster FF-1, technical grade; Hexabromobiphenyl; PBB; Polybrominated biphenyl; Polybrominated biphenyl (FF-1); Polybrominated biphenyl mixture; Polybrominated biphenyl mixture (Firemaster FF-1); Polybrominated biphenyls

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1971

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H

> <INCHI_KEY>
InChIKey=IQIHDBRYKJLECA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
43.66454634954195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrabromo-3-(2,3,5,6-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1'-biphenyl, octabromo-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1971

> <NAME>
2,2',3,3',5,5',6,6'-Octabromobiphenyl

> <CAS>
59080-41-0

> <SYNONYMS>
2,2',3,3',5,5',6,6'-Octabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416272D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0199

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3

> <INCHI_KEY>
InChIKey=UMFJAHHVKNCGLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.118126838694144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
74.048012824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl(nitroso)amine

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.03861382233333321

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
74.0818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.520320416642765

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
20.0505

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosodimethylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0199

> <NAME>
N-Nitrosodimethylamine

> <CAS>
62-75-9

> <SYNONYMS>
1,1-Dimethyl-2-oxohydrazine; Dimethyl-Nitrosamine; Dimethylnitrosamin; Dimethylnitrosamine; Dimethylnitrosoamine; DMNA; N Nitrosodimethylamine; N, N-Dimethylnitrosamine; N,N-Dimethylnitrosamine; N-Dimethyl-nitrosamine; N-Dimethylnitrosoamine; N-Methyl-N-nitroso-Methamine; N-Methyl-N-nitroso-Methanamine; N-Methyl-N-nitrosomethanamine; N-Methyl-N-nitrosomethanamine, 9CI; N-Nitroaodimethylamine; N-Nitroso-Dimethylamine; N-Nitroso-N,N-dimethylamine; NDMA; NDMA nitrosodimethylamine; Nitrosodimethylamine; Nitrous dimethylamide

> <TYPES>
Organic Compound; Industrial By-product/Pollutant; Pesticide; Amine; Nitrite; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1972

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H

> <INCHI_KEY>
InChIKey=LNFYSRMCCKKDEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47702532516942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,4,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,4,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1972

> <NAME>
2,2',4,4',6,6'-Hexabromobiphenyl

> <CAS>
59261-08-4

> <SYNONYMS>
2,2',4,4',6,6'-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1973

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H

> <INCHI_KEY>
InChIKey=BQOPMOAYELIJRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.93227064290146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-5-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-5-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1973

> <NAME>
3,4,4',5-Tetrabromobiphenyl

> <CAS>
59589-92-3

> <SYNONYMS>
3,4,4',5-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1974

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=CC(Br)=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-7-2-4-11(15)10(5-7)9-3-1-8(14)6-12(9)16/h1-6H

> <INCHI_KEY>
InChIKey=LUASYBWZXWTYKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.283688739129772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-1-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromo-1-(2,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1974

> <NAME>
2,2',4,5'-Tetrabromobiphenyl

> <CAS>
60044-24-8

> <SYNONYMS>
2,2',4,5'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1975

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H

> <INCHI_KEY>
InChIKey=IMEYSCIEAFLSQJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.570839247482642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dibromo-2-(2,6-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibromo-2-(2,6-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1975

> <NAME>
2,2',5,6'-Tetrabromobiphenyl

> <CAS>
60044-25-9

> <SYNONYMS>
2,2',5,5'-Tetrabromobiphenyl; 2,2',5,6'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1976

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H

> <INCHI_KEY>
InChIKey=UXOOFXUEODCAIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.616144240364896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-5-(3,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-5-(3,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1976

> <NAME>
3,3',4,4',5,5'-Hexabromobiphenyl

> <CAS>
60044-26-0

> <SYNONYMS>
3,3',4,4',5,5'-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1977

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=XIQSOBZINJQGKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.84702174169832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibromo-4-phenylbenzene

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.43980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-4-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1977

> <NAME>
3,4-Dibromobiphenyl

> <CAS>
60108-72-7

> <SYNONYMS>
1,2-Dibromo-4-phenyl-benzene; 1,2-Dibromo-4-phenylbenzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1978

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H

> <INCHI_KEY>
InChIKey=QOYZOHLNXSXCTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.524795386424188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1978

> <NAME>
2,4,4',6-Tetrabromobiphenyl

> <CAS>
64258-02-2

> <SYNONYMS>
2,4,4',6-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1981

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=CC=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H

> <INCHI_KEY>
InChIKey=UBJWRBZIWNERQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.43467989903695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-1-(2,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromo-1-(2,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1981

> <NAME>
2,2',4,4'-Tetrabromobiphenyl

> <CAS>
66115-57-9

> <SYNONYMS>
2,2',4,4'-Tetrabromo-1,1'-biphenyl; 2,4-dibromo-1-(2,4-dibromophenyl)benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0200

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

> <INCHI_KEY>
InChIKey=PBKONEOXTCPAFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.438289329316326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.930033217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichlorobenzene

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.7853798449999996

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
181.447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.47239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2, 4-trichlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0200

> <NAME>
1,2,4-Trichlorobenzene

> <CAS>
120-82-1

> <SYNONYMS>
1,2, 4-Trichlorobenzene; 1,2,4-Trichlorbenzol; 1,2,4-Trichlorobenzol; 1,2,5-Trichlorobenzene; 1,3,4-Trichlorobenzene; As-trichlorobenzene; Trichlorobenzene A; Trichlorobenzol; Unsym-trichlorobenzene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Solvent; Pesticide; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1982

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7H

> <INCHI_KEY>
InChIKey=BYQYWRHKDIPDTI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.573901127250934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromo-4-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-4-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1982

> <NAME>
3,4,4'-Tribromobiphenyl

> <CAS>
6683-35-8

> <SYNONYMS>
3,4,4'-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1983

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

> <INCHI_KEY>
InChIKey=RPGHQOFAFNAVNA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.34036293960149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1983

> <NAME>
2,2',3,4,4',5,5'-Heptabromobiphenyl

> <CAS>
67733-52-2

> <SYNONYMS>
2,2',3,4,4',5,5'-Heptabromo-1,1'-biphenyl; 2,2',3,4,4',5,5'-HEPTABROMOBIPHENYL

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1984

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=CC(Br)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=OELBLPCWLAWABI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.639702956681575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',4,5,5'-pentabromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1984

> <NAME>
2,2',4,5,5'-Pentabromobiphenyl

> <CAS>
67888-96-4

> <SYNONYMS>
2,2',4,5,5'-Pentabromo-1,1'-biphenyl; 2,2',4,5,5'-PENTABROMOBIPHENYL; 2,4,5,2',5'-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1985

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1Br)C1=CC(Br)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

> <INCHI_KEY>
InChIKey=YOQVIFKWRYWBEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05034898094809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1985

> <NAME>
2,3',4,4',5-Pentabromobiphenyl

> <CAS>
67888-97-5

> <SYNONYMS>
2,3',4,4',5-Pentabromo-1,1'-biphenyl; 2,4,5,3',4'-Pentabromobiphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1986

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=CC(Br)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

> <INCHI_KEY>
InChIKey=BSOYYFPGSFVZRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93910513877738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(2,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(2,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1986

> <NAME>
2,2',3,4,4',5'-Hexabromobiphenyl

> <CAS>
67888-98-6

> <SYNONYMS>
2,2',3,4,4',5'-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1987

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

> <INCHI_KEY>
InChIKey=GNBOTFDIPRGROV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39140866753637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(3,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-(3,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1987

> <NAME>
2,3',4,4',5,5'-Hexabromobiphenyl

> <CAS>
67888-99-7

> <SYNONYMS>
2,3',4,4'5,5'-Hexabromobiphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1988

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=C(Br)C(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

> <INCHI_KEY>
InChIKey=HHYHNDNRLUQCEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53839441941023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,4,5-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,4,5-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1988

> <NAME>
2,2',3,3',4,4',5,5'-Octabromobiphenyl

> <CAS>
67889-00-3

> <SYNONYMS>
2,2',3,3',4,4',5,5'-Octabromo-1,1'-biphenyl; Octabromobiphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1989

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

> <INCHI_KEY>
InChIKey=IKIIHEWEIKDZIG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.446102535808855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,3,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-(2,3,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1989

> <NAME>
2,2',3,4',5',6-Hexabromobiphenyl

> <CAS>
69278-59-7

> <SYNONYMS>
2,2',3,4',5',6-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1990

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

> <INCHI_KEY>
InChIKey=MUVQKYHTVKKBFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.13267514296936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,4-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,4-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1990

> <NAME>
2,2',3,3',4,4',5-Heptabromobiphenyl

> <CAS>
69278-60-0

> <SYNONYMS>
2,2',3,3',4,4',5-Heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1991

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

> <INCHI_KEY>
InChIKey=MOIDFYBXINJWHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
44.146638399819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrabromo-4-(2,3,4,5-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrabromo-4-(2,3,4,5-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1991

> <NAME>
2,2',3,3',4,4',5',6-Octabromobiphenyl

> <CAS>
69278-61-1

> <SYNONYMS>
2,2',3,3',4,4',5',6-Octabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 17 19  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0207

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H

> <INCHI_KEY>
InChIKey=KSMVNVHUTQZITP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.850596897470325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.714896207208453

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0207

> <NAME>
2,3,7,8-Tetrachlorodibenzofuran

> <CAS>
51207-31-9

> <SYNONYMS>
2,3,7,8-TCDF; 2,3,7,8-Tetrachloro-dibenzofuran; 2,3,7,8-Tetrachlorodibenzo[b,d]furan; 2,3,7,8-Tetrapolychlorinated dibenzofuran; PCDF 83

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 21 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1992

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=C(Br)C(Br)=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12HBr9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

> <INCHI_KEY>
InChIKey=QLERKXRXNDBTDM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
47.465386899491634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
855.272863855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HBr9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
10.539244806

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MASS>
864.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
119.79940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1992

> <NAME>
2,2',3,3',4,4',5,5',6-Nonabromobiphenyl

> <CAS>
69278-62-2

> <SYNONYMS>
2,2',3,3',4,4',5,5',6-Nonabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1993

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=C(Br)C(Br)=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

> <INCHI_KEY>
InChIKey=SKGYJIOAIRCMIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
44.07407558802985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
777.36235124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,5,6-tetrabromophenyl)benzene

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
9.770492180666666

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MASS>
785.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
112.17660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,5,6-tetrabromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1993

> <NAME>
2,2',3,3',4,5',6,6'-Octabromobiphenyl

> <CAS>
69887-11-2

> <SYNONYMS>
2,2',3,3',4,5,5',6'-Octabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1994

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC(Br)=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-7H

> <INCHI_KEY>
InChIKey=PMLLBFUHDNYTAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.681815759474024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-5-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-5-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1994

> <NAME>
3,4',5-Tribromobiphenyl

> <CAS>
72416-87-6

> <SYNONYMS>
3,4',5-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1996

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1Br)C1=CC=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H

> <INCHI_KEY>
InChIKey=BVGDXTYHVRFEQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.907994610867622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromo-4-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-4-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1996

> <NAME>
3,3',4,4'-Tetrabromobiphenyl

> <CAS>
77102-82-0

> <SYNONYMS>
3,3',4,4'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1997

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

> <INCHI_KEY>
InChIKey=LSUMPCYLOQMSTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.234765001694086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1997

> <NAME>
2,3,3',4,4',5-Hexabromobiphenyl

> <CAS>
77607-09-1

> <SYNONYMS>
Hexbbp

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1998

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC=C1C1=C(Br)C=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-7-4-2-1-3-6(7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=HFCFSKONCLKHSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86955509505379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrabromo-4-(2-bromophenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrabromo-4-(2-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1998

> <NAME>
2,2',3,4,6-Pentabromobiphenyl

> <CAS>
77910-04-4

> <SYNONYMS>
2,2',3,4,6-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1999

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

> <INCHI_KEY>
InChIKey=RKSHLITXOOZMAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25230648707553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1999

> <NAME>
2,3,3',4,4',5,6-Heptabromobiphenyl

> <CAS>
79682-25-0

> <SYNONYMS>
2,3,3',4,4'5,6-Heptabromobiphenyl; Heptbbp

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2000

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-7-2-1-3-8(14)12(7)6-4-10(16)11(17)5-9(6)15/h1-5H

> <INCHI_KEY>
InChIKey=KXIAEPPRBPRPKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97717341254994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,6-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-(2,6-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2000

> <NAME>
2,2',4,5,6'-Pentabromobiphenyl

> <CAS>
80274-92-6

> <SYNONYMS>
2,2',4,5,6'-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2001

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1)C1=CC(Br)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-7-1-6(2-8(14)3-7)9-4-11(16)12(17)5-10(9)15/h1-5H

> <INCHI_KEY>
InChIKey=QGHFNPRLPWJMFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13061718584858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(3,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-(3,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2001

> <NAME>
2,3',4,5,5'-Pentabromobiphenyl

> <CAS>
80407-70-1

> <SYNONYMS>
2,3',4,5,5'-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414462D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0209

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <INCHI_KEY>
InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.178638122305138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.963920164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4Cl2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichlorophenol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
163.001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.440408398071951

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029466957507018

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0209

> <NAME>
2,4-Dichlorophenol

> <CAS>
120-83-2

> <SYNONYMS>
1,3-Dichloro-4-hydroxybenzene; 2,4-Dichloro-Phenol; 2,4-Dichlorophenate; 2,4-Dichlorophenic acid; 4,6-Dichlorophenol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Pesticide; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2002

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

> <INCHI_KEY>
InChIKey=YDEZWWIXWTUKGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96654651220274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.931

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2002

> <NAME>
2,2',3,4,4',5-Hexabromobiphenyl

> <CAS>
81381-52-4

> <SYNONYMS>
2,2',3,4,4',5-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2003

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=CC(Br)=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=IZODQJZFOBNYSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.782859508838584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-(2,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2003

> <NAME>
2,2',4,4',5-Pentabromobiphenyl

> <CAS>
81397-99-1

> <SYNONYMS>
2,2',4,4',5-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2004

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-8-1-6(2-9(14)5-8)7-3-10(15)12(17)11(16)4-7/h1-5H

> <INCHI_KEY>
InChIKey=DZFDQWNBHQDGMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.325222588726014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-5-(3,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-5-(3,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2004

> <NAME>
3,3',4,5,5'-Pentabromobiphenyl

> <CAS>
81902-33-2

> <SYNONYMS>
3,3',4,5,5'-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2005

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=CC=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H

> <INCHI_KEY>
InChIKey=PTJQVJQAZSLKJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73084551676381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(2,3,4-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(2,3,4-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2005

> <NAME>
2,2',3,3',4,4'-Hexabromobiphenyl

> <CAS>
82865-89-2

> <SYNONYMS>
2,2',3,3',4,4'-Hexabromo-1,1'-biphenyl; Hexabromobiphenyl; Hexabromobiphenyl, tech

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2006

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(=C1)C1=CC=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

> <INCHI_KEY>
InChIKey=MPQLWJSUSGZNMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.84732415932608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-tribromo-3-(2,3,4-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-tribromo-3-(2,3,4-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2006

> <NAME>
2,2',3,3',4,5'-Hexabromobiphenyl

> <CAS>
82865-90-5

> <SYNONYMS>
2,2',3,3',4,5'-hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
  7 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2007

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

> <INCHI_KEY>
InChIKey=ARNGRRVFGZFOFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.748931403465356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-3-(3,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-3-(3,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2007

> <NAME>
2,3,3',4',5',6-Hexabromobiphenyl

> <CAS>
82865-91-5

> <SYNONYMS>
2,3,3',4',5',6-Hexabromo-1,1-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2008

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(=C1)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

> <INCHI_KEY>
InChIKey=ODFOICVBRZRHID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23447740071057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2008

> <NAME>
2,2',3,3',4,5,5'-Heptabromobiphenyl

> <CAS>
82865-92-7

> <SYNONYMS>
2,2',3,3',4,5,5'-Heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2009

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=CC=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H

> <INCHI_KEY>
InChIKey=CGYRDNFKEDHHMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.606973497616835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-1-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromo-1-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2009

> <NAME>
2,3',4,4'-Tetrabromobiphenyl

> <CAS>
84303-45-7

> <SYNONYMS>
2,3',4,4'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2010

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

> <INCHI_KEY>
InChIKey=DGTPXLZCUVCFEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.25312590282998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-5-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-5-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2010

> <NAME>
3,3',4,4',5-Pentabromobiphenyl

> <CAS>
84303-46-8

> <SYNONYMS>
Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2011

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H

> <INCHI_KEY>
InChIKey=PCEAPJVBSINMNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.154850025257275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(3,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(3,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2011

> <NAME>
2,3,3',4,4',5'-Hexabromobiphenyl

> <CAS>
84303-47-9

> <SYNONYMS>
Biphenyl, hexabromo- (technical grade); Firemaster BP 6; Firemaster BP-6; Hexabromobiphenyl (technical grade)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0210

> <DATABASE_NAME>
t3db

> <SMILES>
C1COCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

> <INCHI_KEY>
InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.97302947930751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
88.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dioxane

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.09395101666666672

> <ALOGPS_LOGS>
0.51

> <JCHEM_MASS>
88.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853762716619993

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
22.087

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0210

> <NAME>
1,4-Dioxane

> <CAS>
123-91-1

> <SYNONYMS>
1, 4-Diethylene dioxide; 1,4 Dioxane; 1,4-DIethylene dioxide; 1,4-Diethylenedioxide; 1,4-Diethyleneoxide; 1,4-Dioxacyclohexane; 1,4-Dioxan; Di(ethylene oxide); Diethylene dioxide; Diethylene ether; Diethylene oxide; Dioxan; Dioxan-1,4; Dioxane; Dioxane-1,4; Dioxyethylene ether; Glycol ethylene ether; P-dioxane; Para-dioxane; Tetrahydro-1,4-dioxin; Tetrahydro-p-dioxin; Tetrahydro-para-dioxin

> <TYPES>
Organic Compound; Solvent; Ether; Pollutant; Cosmetic Toxin; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2012

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H

> <INCHI_KEY>
InChIKey=QYJUWEAWGVJUJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.07200739165753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(3,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(3,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2012

> <NAME>
2,3',4,4',5',6-Hexabromobiphenyl

> <CAS>
84303-48-0

> <SYNONYMS>
2,3',4,4',5',6-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2013

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C=C1Br)C1=C(Br)C(Br)=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

> <INCHI_KEY>
InChIKey=RBWZYLZOKXWBII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.93683159618192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrabromo-3-(2,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrabromo-3-(2,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2013

> <NAME>
2,2',3,4',5,5',6-Heptabromobiphenyl

> <CAS>
84303-49-1

> <SYNONYMS>
2,2',3,4',5,5',6-Heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2014

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=CC=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H

> <INCHI_KEY>
InChIKey=PBFOWFPZALCTIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77566346647316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2014

> <NAME>
2,3',4,4',6-Pentabromobiphenyl

> <CAS>
86029-64-3

> <SYNONYMS>
2,3',4,4',6-pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2015

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

> <INCHI_KEY>
InChIKey=ZYYNNJQZIKFCEI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.560976749268825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2015

> <NAME>
2,2',3,3',4,5,6'-Heptabromobiphenyl

> <CAS>
88700-04-3

> <SYNONYMS>
2,2',3,3',4,5,6'-Heptabromo-1,1-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2016

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=C(Br)C=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

> <INCHI_KEY>
InChIKey=VADHAYVBWIFCKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.99441216771234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-3-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-3-(2,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2016

> <NAME>
2,2',3,5',6-Pentabromobiphenyl

> <CAS>
88700-05-4

> <SYNONYMS>
2,2',3,5',6-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2019

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

> <INCHI_KEY>
InChIKey=HQJQYILBCQPYBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.27127871016852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dibromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2019

> <NAME>
4,4'-Dibromobiphenyl

> <CAS>
92-86-4

> <SYNONYMS>
4'-Dibromo-biphenyl; 4, 4'-Dibromodiphenyl; 4,4'-Dibromo-1,1'-biphenyl; 4,4'-Dibromodiphenyl; 4,4-Dibromobiphenyl; Biphenyl, 4,4'-dibromo- (8CI); P,p'-dibromobiphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2021

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=BUBFPVURMRYUJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.962709698163664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2021

> <NAME>
2,3,4,4',5-Pentabromobiphenyl

> <CAS>
96551-70-1

> <SYNONYMS>
2,3,4,4',5-pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204082D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2022

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-7-4-5-8(11(16)6-7)12-9(14)2-1-3-10(12)15/h1-6H

> <INCHI_KEY>
InChIKey=HFDOVSPQVPECFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.73964271240283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-1-(2,6-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromo-1-(2,6-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2022

> <NAME>
2,2',4,6'-Tetrabromobiphenyl

> <CAS>
97038-95-4

> <SYNONYMS>
2,2',4,6'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2023

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(Br)=C1C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H

> <INCHI_KEY>
InChIKey=RAIZQBVLCDNAOH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.990502583283007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-2-(2,6-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-2-(2,6-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2023

> <NAME>
2,2',6,6'-Tetrabromobiphenyl

> <CAS>
97038-96-5

> <SYNONYMS>
2,2',6,6'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2024

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-6-1-2-8(9(15)3-6)12-10(16)4-7(14)5-11(12)17/h1-5H

> <INCHI_KEY>
InChIKey=CNHYHTHMZVENHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43855957658674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2024

> <NAME>
2,2',4,4',6-Pentabromobiphenyl

> <CAS>
97038-97-6

> <SYNONYMS>
2,2',4,4',6-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2025

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1)C1=CC=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-9-3-8(4-10(14)6-9)7-1-2-11(15)12(16)5-7/h1-6H

> <INCHI_KEY>
InChIKey=LCVYPBMOMVFNNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.976705778831352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-5-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-5-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2025

> <NAME>
3,3',4,5'-Tetrabromobiphenyl

> <CAS>
97038-98-7

> <SYNONYMS>
3,3',4,5'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2026

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(=C1)C1=CC=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-8-3-1-2-7(6-8)9-4-5-10(14)12(16)11(9)15/h1-6H

> <INCHI_KEY>
InChIKey=RFDDLSDJSCDGGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.256550414861536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(3-bromophenyl)benzene

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(3-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2026

> <NAME>
2,3,3',4-Tetrabromobiphenyl

> <CAS>
97038-99-8

> <SYNONYMS>
2,3,3',4-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2027

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H

> <INCHI_KEY>
InChIKey=AQYVCOVEVZLIJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68290084339518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,6-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,6-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2027

> <NAME>
2,2',4,6,6'-Pentabromobiphenyl

> <CAS>
97063-75-7

> <SYNONYMS>
2,2',4,6,6'-pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2032

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1Br)C1=C(Br)C(Br)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H

> <INCHI_KEY>
InChIKey=KVAZKLSJZKKRHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.230684351815874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(2,3-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(2,3-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2032

> <NAME>
2,2',3,3',4-Pentabromobiphenyl

> <SYNONYMS>
2,2',3,3',4-Pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2033

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1Br)C1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-8-4-2-1-3-7(8)11-9(14)5-6-10(15)12(11)16/h1-6H

> <INCHI_KEY>
InChIKey=FZXAACUNMFLDLM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.39404845009821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-3-(2-bromophenyl)benzene

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-3-(2-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2033

> <NAME>
2,2',3,6-Tetrabromobiphenyl

> <SYNONYMS>
2,2',3,6-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2034

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC=C1C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

> <INCHI_KEY>
InChIKey=DJHWAIPYZDRNMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0601097659103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2034

> <NAME>
2,2',3,4,5,6-Hexabromobiphenyl

> <SYNONYMS>
2,2',3,4,5,6-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2035

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(=C1Br)C1=CC=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6H

> <INCHI_KEY>
InChIKey=IYBWSZOVXDTAGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.740281927293232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromo-3-(2,3-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-3-(2,3-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2035

> <NAME>
2,2',3,3'-Tetrabromobiphenyl

> <SYNONYMS>
2,2',3,3'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 14 15  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2036

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H

> <INCHI_KEY>
InChIKey=JDUYPUMQALQRCN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.864994393746777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
247.983677557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9BrO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-phenoxybenzene

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.2422856243333324

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
249.103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.707211219866371

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
59.92160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromophenyl phenyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2036

> <NAME>
4-Bromobiphenyl Ether

> <CAS>
101-55-3

> <SYNONYMS>
1-Bromo-4-phenoxybenzene; 4-Bromobiphenyl ether; 4-Bromodiphenyl ether; 4-BROMODIPHENYLOXIDE; 4-Bromophenoxybenzene; 4-Bromophenyl phenyl ether; 4-Phenoxy-1-bromobenzene; Ether, 4-bromophenyl phenyl; Ether, p-bromophenyl phenyl; Ether, p-bromophenyl phenyl (8CI); NSC 5619; P-(phenoxy)bromobenzene; P-bromodiphenyl ether; P-bromophenoxybenzene; P-bromophenyl phenyl ether; P-bromphenyl phenyl ether; P-phenoxybromobenzene; P-phenoxyphenyl bromide; Phenyl (4-bromophenyl) ether; RCRA waste no. U030

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 15 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2037

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(OC2=CC=C(Br)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H

> <INCHI_KEY>
InChIKey=YAWIAFUBXXPJMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38007336259946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
325.894190172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-(4-bromophenoxy)benzene

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.011038249666667

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
327.999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.713707963055864

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
67.54440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, 1,1'-oxybis 4-bromo-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2037

> <NAME>
4,4'-Dibromobiphenyl Ether

> <CAS>
2050-47-7

> <SYNONYMS>
1,1'-oxybis(4-bromobenzene); 1-Bromo-4-(4-bromophenoxy)benzene; 4, 4'-Dibromodiphenyl ether; 4,4'-DiBDE; 4,4'-Dibromobiphenyl ether; 4,4'-Dibromodiphenyl ether; 4,4'-Dibromodiphenyl ether solution; BDE No 15 solution; Benzene, {1,1'-oxybis[4-bromo-}; Bis(4-bromophenyl) ether; Bis(bromophenyl) ether; Bis(p-bromophenyl) ether; Bis(p-bromophenyl)ether; Bis-(4-bromophenyl) ether; di(4-Bromophenyl)ether; Diphenyl ether, 4,4'-dibromo; Ether, bis(4-bromophenyl); Ether, bis(p-bromophenyl); Ether, bis(p-bromophenyl) (8CI); P,p'-dibromodiphenyl ether; PBDE 15; USAF do-61; WLN: er dor de

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 17  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2038

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(OC2=CC=CC=C2Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3O/c13-9-6-5-8(7-11(9)15)16-12-4-2-1-3-10(12)14/h1-7H

> <INCHI_KEY>
InChIKey=BUQBQEYUVAKJQK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.227266786665545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
403.804702787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromo-4-(2-bromophenoxy)benzene

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.779790875

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MASS>
406.895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.924728219605408

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
75.16720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-4-(2-bromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2038

> <NAME>
Tribromobiphenyl Ether

> <CAS>
49690-94-0

> <SYNONYMS>
Benzene, 1,1'-oxybis-, tribromo deriv.; Diphenyl ether, tribromo derivative; Tribromobiphenyl ether; Tribromodiphenyl ether; Tribromodiphenyl oxide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417072D          

 18 19  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2040

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

> <INCHI_KEY>
InChIKey=WHPVYXDFIXRKLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
35.273941653334816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
559.625728017

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.317296125666666

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MASS>
564.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7506350336284506

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
90.41280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentabromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2040

> <NAME>
Pentabromodiphenyl ethers

> <CAS>
32534-81-9

> <SYNONYMS>
1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene; 2,2',4,4',5-PentaBDE; 2,2',4,4',5-Pentabromodiphenyl ether; 2,2',4,4',5-Pentabromodiphenyl ether solution; BDE 99; BDE No 99 solution; Benzene, 1,1'-oxybis-, pentabromo deriv; Benzene, 1,1'-oxybis-, pentabromo deriv.; Bromkal G 1; Diphenyl ether, pentabromo derivative; PBDE 99; Pentabromodiphenyl ether; Pentabromodiphenyl oxide; Pentabromodiphenyl oxide (technical); Pentabromodiphenyl oxide (technical) (DE 71); Pentabromodiphenyl oxide repackaged; Pentabromophenoxybenzene; Planelon PB 501; Saytex 125

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400512D          

 19 20  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2041

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(Br)C(OC2=C(Br)C(Br)=C(Br)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6O/c13-5-3-7(15)10(16)9(4-5)19-8-2-1-6(14)11(17)12(8)18/h1-4H

> <INCHI_KEY>
InChIKey=YURCHLXPAGSJHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34408188685968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
637.536240632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-tribromo-3-(2,3,4-tribromophenoxy)benzene

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
8.086048751

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MASS>
643.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7589125855229883

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
98.03560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-tribromo-3-(2,3,4-tribromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2041

> <NAME>
Hexabromobiphenyl Ether

> <CAS>
36483-60-0

> <SYNONYMS>
Hexabromobiphenyl ether; Hexabromodiphenyl ether

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 21 22  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2043

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(OC2=CC(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H

> <INCHI_KEY>
InChIKey=ORYGKUIDIMIRNN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.051593615886254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
793.357265862

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(2,3,4,5-tetrabromophenoxy)benzene

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
9.623554001666665

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MASS>
801.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.213984275042078

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
113.28120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octabromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2043

> <NAME>
2,3,3',4,4',5,5',6'-Octabromobiphenyl Ether

> <CAS>
32536-52-0

> <SYNONYMS>
2,3,3',4,4',5,5',6'-Octabromobiphenyl ether; Benzene, 1,1'-oxybis-, octabromo deriv.; Octabromodiphenyl ether

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 22 23  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2044

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12HBr9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H

> <INCHI_KEY>
InChIKey=CYRHBNRLQMLULE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11203433298554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
871.267778477

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HBr9O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
10.392306627

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MASS>
880.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.404543636155438

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
120.90400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2044

> <NAME>
Nonabromobiphenyl Ether

> <CAS>
63936-56-1

> <SYNONYMS>
2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether solution; BDE No 206 solution; Nonabromobiphenyl ether; Nonabromodiphenyl ether; Nonabromodiphenyl oxide; Nonabromophenoxybenzene; Pentabromo(tetrabromophenoxy)benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 15 17  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
  6 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2046

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC2=C1OC1=CC=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H

> <INCHI_KEY>
InChIKey=VGGGRWRBGXENKI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.370313451293747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
218.013457175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7ClO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chlorooxanthrene

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
3.6046190423333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
218.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.131384887956258

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
57.286400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2046

> <NAME>
1-Chlorodibenzo-p-dioxin

> <CAS>
39227-53-7

> <SYNONYMS>
1-Chlorodibenzo-P-dioxin; 1-Chlorodibenzodioxin; 1-CHLORODIBENZP-P-DIOXIN; 1-Chlorooxanthrene; Chlorodibenzo(b,e)(1,4)dioxin; Chlorodibenzo-p-dioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 15 17  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2047

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=CC=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H

> <INCHI_KEY>
InChIKey=GIUGGRUEPHPVNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.614350595959543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
218.013457175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7ClO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chlorooxanthrene

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.6046190423333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
218.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.032358625297114

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
57.286400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2047

> <NAME>
2-Chlorodibenzo-p-dioxin

> <CAS>
39227-54-8

> <SYNONYMS>
2-Chloro-dibenzo[b,e][1,4]dioxin; 2-Chlorodibenzo-4-dioxin; 2-Chlorodibenzo-P-dioxin; 2-Chlorodibenzo-para-dioxin; 2-Chlorooxanthrene; 2-MCDD; 2-Monochlorodibenzo-p-dioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2048

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC=CC=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-5-8(14)12-11(6-7)15-9-3-1-2-4-10(9)16-12/h1-6H

> <INCHI_KEY>
InChIKey=AZYJYMAKTBXNSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.814396904306438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.157636911665112

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2048

> <NAME>
1,3-Dichlorodibenzo-p-dioxin

> <CAS>
50585-39-2

> <SYNONYMS>
1,3-Dichlorodibenzo-P-dioxin; 1,3-DICHLORODIBENZO-P-DIOXIN; 1,3-Dichlorodibenzo-para-dioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 16 18  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
  6 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2049

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC2=C1OC1=CC=CC(Cl)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-3-1-5-9-11(7)16-10-6-2-4-8(14)12(10)15-9/h1-6H

> <INCHI_KEY>
InChIKey=MAWMBEVNJGEDAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.571158693683202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.273331973820525

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dichlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2049

> <NAME>
1,6-Dichlorodibenzo-p-dioxin

> <CAS>
38178-38-0

> <SYNONYMS>
1,6-Dichlorodibenzo-P-dioxin; 1,6-DICHLORODIBENZO-P-DIOXIN; 1,6-Dichlorodibenzo-para-dioxin; Dichlorodibenzo(b,e)(1,4)dioxin; Dichlorodibenzo-p-dioxin; Dichlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 16 18  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2050

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=CC=CC=C3O2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H

> <INCHI_KEY>
InChIKey=YCIYTXRUZSDMRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.90521665049988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.047647491831514

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2050

> <NAME>
2,3-Dichlorodibenzo-p-dioxin

> <CAS>
29446-15-9

> <SYNONYMS>
2,3-Dichlorodibenzo-P-dioxin; 2,3-Dichlorodibenzo-para-dioxin; 2,3-Dichlorodibenzodioxin; 2,3-Dichlorooxanthrene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2051

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=CC=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H

> <INCHI_KEY>
InChIKey=NBFMTHWVRBOVPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.069268637602494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dichlorooxanthrene

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.056125071749955

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2051

> <NAME>
2,7-Dichlorodibenzo-p-dioxin

> <CAS>
33857-26-0

> <SYNONYMS>
2,7-dichloro-p-dioxin; 2,7-Dichlorodibenzo(b,e)(1,4)dioxin; 2,7-dichlorodibenzo-4-dioxin; 2,7-Dichlorodibenzo-P-dioxin; 2,7-Dichlorodibenzodioxin; 2,7-dichlorodibenzo[b,e][1,4]dioxin; 2,7-Dichlorooxanthrene; DCDD

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2052

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=C(Cl)C=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H

> <INCHI_KEY>
InChIKey=WMWJCKBJUQDYLM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.055657036639637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,8-dichlorooxanthrene

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.054375822789643

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dichlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2052

> <NAME>
2,8-Dichlorodibenzo-p-dioxin

> <CAS>
38964-22-6

> <SYNONYMS>
2,8-DCDD; 2,8-dichlorodibenzo-4-dioxin; 2,8-Dichlorodibenzo-P-dioxin; 2,8-Dichlorodibenzo-para-dioxin; 2,8-Dichlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 18  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
  7 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2053

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C2=C1OC1=CC=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-5-6-8(14)12-11(7)15-9-3-1-2-4-10(9)16-12/h1-6H

> <INCHI_KEY>
InChIKey=MBMUPQZSDWVPQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60925643241424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.274937401964413

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2053

> <NAME>
1,4-Dichlorodibenzo-p-dioxin

> <CAS>
54536-19-5

> <SYNONYMS>
1,4-Dichlorodibenzo-P-dioxin; 1,4-DICHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,4-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2054

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=CC=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-5-6-10-12(11(7)14)16-9-4-2-1-3-8(9)15-10/h1-6H

> <INCHI_KEY>
InChIKey=DFGDMWHUCCHXIF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.670140656795812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.142735696839967

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2054

> <NAME>
1,2-Dichlorodibenzo-p-dioxin

> <CAS>
54536-18-4

> <SYNONYMS>
1,2-dichloro dibenzo-p-dioxin; 1,2-Dichlorodibenzo-P-dioxin; 1,2-DICHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2056

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-4-5-9-11(6-7)16-12-8(14)2-1-3-10(12)15-9/h1-6H

> <INCHI_KEY>
InChIKey=PLZYIHQBHROTFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.780950694355013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.150128331453327

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2056

> <NAME>
1,8-Dichlorodibenzo-p-dioxin

> <CAS>
82291-27-8

> <SYNONYMS>
1,8-Dichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,8-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 16 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2057

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=CC=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-4-5-9-11(6-7)15-10-3-1-2-8(14)12(10)16-9/h1-6H

> <INCHI_KEY>
InChIKey=IJUWLAFPPVRYGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.811629440542152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.158408332944598

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2057

> <NAME>
1,7-Dichlorodibenzo-p-dioxin

> <CAS>
82291-26-7

> <SYNONYMS>
1,7-Dichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,7-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2058

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC=CC=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-5-7(14)11-12(10(6)15)17-9-4-2-1-3-8(9)16-11/h1-5H

> <INCHI_KEY>
InChIKey=HRVUKLBFRPWXPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.929824307934783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trichlorooxanthrene

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.289717620119063

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2058

> <NAME>
1,2,4-Trichlorodibenzo-p-dioxin

> <CAS>
39227-58-2

> <SYNONYMS>
1,2,4-Trichlorodibenzo-1,4-dioxin; 1,2,4-Trichlorodibenzo-P-dioxin; 1,2,4-Trichlorodibenzo-para-dioxin; 1,2,4-Trichlorodibenzodioxin; 1,2,4-Trichlorooxanthrene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2059

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=C(Cl)C=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H

> <INCHI_KEY>
InChIKey=ZSIZNEVHVVRPFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.37815912931456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,7-trichlorooxanthrene

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.070535322655019

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,7-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2059

> <NAME>
2,3,7-Trichlorodibenzo-p-dioxin

> <CAS>
33857-28-2

> <SYNONYMS>
2,3,7-Trichlorodibenzo-P-dioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2060

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=C(Cl)C=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(4-6)16-11-5-7(14)3-8(15)12(11)17-9/h1-5H

> <INCHI_KEY>
InChIKey=RPKWIXFZKMDPMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.273708981356258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,7-trichlorooxanthrene

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.183772778583286

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,7-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2060

> <NAME>
1,3,7-Trichlorodibenzo-p-dioxin

> <CAS>
67028-17-5

> <SYNONYMS>
1,3,7-Trichlorodibenzo-P-dioxin; 1,3,7-TRICHLORODIBENZODIOXIN

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2061

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C=CC=C3O2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-2-1-3-9-12(6)17-11-5-8(15)7(14)4-10(11)16-9/h1-5H

> <INCHI_KEY>
InChIKey=GXPWNYXJJDQHBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.085239412853582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,8-trichlorooxanthrene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.169508891798356

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,8-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2061

> <NAME>
1,7,8-Trichlorodibenzo-p-dioxin

> <CAS>
82306-65-8

> <SYNONYMS>
1,7,8-Trichlorodibenzo(b,e)(1,4)dioxin; 1,7,8-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,7,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2062

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC2=C1OC1=C(Cl)C=CC(Cl)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-2-1-3-9-10(6)17-12-8(15)5-4-7(14)11(12)16-9/h1-5H

> <INCHI_KEY>
InChIKey=UTTYFTWIJLRXKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.732302904007433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,6-trichlorooxanthrene

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.396641146081908

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,6-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2062

> <NAME>
1,4,9-Trichlorodibenzo-p-dioxin

> <CAS>
82306-63-6

> <SYNONYMS>
1,4,9-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,4,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204052D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2063

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-1-4-9-10(5-6)17-12-8(15)3-2-7(14)11(12)16-9/h1-5H

> <INCHI_KEY>
InChIKey=NBWAQBGJBSYXHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03682324200424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,7-trichlorooxanthrene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.297769889212997

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,7-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2063

> <NAME>
1,4,8-Trichlorodibenzo-p-dioxin

> <CAS>
82306-64-7

> <SYNONYMS>
1,4,8-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,4,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2064

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=CC=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-4-8(15)12-10(5-6)16-9-3-1-2-7(14)11(9)17-12/h1-5H

> <INCHI_KEY>
InChIKey=DGDADRUTFAIIQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.931812630206835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,9-trichlorooxanthrene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.264184388894565

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,9-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2064

> <NAME>
1,3,9-Trichlorodibenzo-p-dioxin

> <CAS>
82306-62-5

> <SYNONYMS>
1,3,9-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,3,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2065

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(4-6)17-12-8(15)3-7(14)5-11(12)16-9/h1-5H

> <INCHI_KEY>
InChIKey=FJAKCOBYQSEWMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.259566250765396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trichlorooxanthrene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.177245589377586

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,8-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2065

> <NAME>
1,3,8-Trichlorodibenzo-p-dioxin

> <CAS>
82306-61-4

> <SYNONYMS>
1,3,8-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,3,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2066

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-4-8(15)12-10(5-6)17-11-7(14)2-1-3-9(11)16-12/h1-5H

> <INCHI_KEY>
InChIKey=LNPVMVSAUXUGHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.006859980712953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6-trichlorooxanthrene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.29522777848768

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2066

> <NAME>
1,3,6-Trichlorodibenzo-p-dioxin

> <CAS>
82291-33-6

> <SYNONYMS>
1,3,6-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,3,6-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2068

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-1-3-8-10(5-6)17-12-9(16-8)4-2-7(14)11(12)15/h1-5H

> <INCHI_KEY>
InChIKey=QBEOCKSANJLBAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10279473824693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,8-trichlorooxanthrene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.160621331546933

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,8-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2068

> <NAME>
1,2,8-Trichlorodibenzo-p-dioxin

> <CAS>
82291-31-4

> <SYNONYMS>
1,2,8-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,2,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 17 19  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2069

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(OC2=C1)C=CC(Cl)=C3Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-1-3-8-10(5-6)16-9-4-2-7(14)11(15)12(9)17-8/h1-5H

> <INCHI_KEY>
InChIKey=TXJMXDWFPQSYEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.146168909456676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,7-trichlorooxanthrene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.170629068523043

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,7-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2069

> <NAME>
1,2,7-Trichlorodibenzo-p-dioxin

> <CAS>
82291-30-3

> <SYNONYMS>
1,2,7-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,2,7-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2070

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=CC=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-4-5-9-12(10(6)15)17-8-3-1-2-7(14)11(8)16-9/h1-5H

> <INCHI_KEY>
InChIKey=XQBPVWBIUBCJJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.895447965844347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,6-trichlorooxanthrene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.288960980418027

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2070

> <NAME>
1,2,6-Trichlorodibenzo-p-dioxin

> <CAS>
69760-96-9

> <SYNONYMS>
1,2,6-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,2,6-trichloro; Trichlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 17 19  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2071

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=CC=CC=C3O2)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-5-9-12(11(15)10(6)14)17-8-4-2-1-3-7(8)16-9/h1-5H

> <INCHI_KEY>
InChIKey=SKMFBGZVVNDVFR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.98249924273408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trichlorooxanthrene

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.161946923835723

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2071

> <NAME>
1,2,3-Trichlorodibenzo-p-dioxin

> <CAS>
54536-17-3

> <SYNONYMS>
1,2,3-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,2,3-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2072

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=CC=CC=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H

> <INCHI_KEY>
InChIKey=DJHHDLMTUOLVHY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.102490502132746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.297974011219885

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2072

> <NAME>
1,2,3,4-Tetrachlorodibenzo-p-dioxin

> <CAS>
30746-58-8

> <SYNONYMS>
1,2,3,4-TCDD; 1,2,3,4-Tetrachlorodibenzo-P-dioxin; 1,2,3,4-Tetrachlorodibenzo-para-dioxin; 1,2,3,4-Tetrachlorodibenzodioxin; 1,2,3,4-tetrachlorodibenzodioxine; 1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin; 1,2,3,4-Tetrachlorooxanthrene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2073

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(O2)C(Cl)=CC=C3)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-2-1-3-7-11(5)18-8-4-6(14)9(15)10(16)12(8)17-7/h1-4H

> <INCHI_KEY>
InChIKey=XEZBZSVTUSXISZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.18631514345538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,6-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.303825929434039

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2073

> <NAME>
1,2,3,6-Tetrachlorodibenzo-p-dioxin

> <CAS>
71669-25-5

> <SYNONYMS>
1,2,3,6-tetrachloro dibenzo-p-dioxin; 1,2,3,6-Tetrachlorodibenzo-P-dioxin; 1,2,3,6-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,3,6-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2074

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(OC2=C1)C=C(Cl)C(Cl)=C3Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-7-8(3-5)17-9-4-6(14)10(15)11(16)12(9)18-7/h1-4H

> <INCHI_KEY>
InChIKey=SKGXYFVQZVPEFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.471745013225522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,7-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.188961622365843

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,7-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2074

> <NAME>
1,2,3,7-Tetrachlorodibenzo-p-dioxin

> <CAS>
67028-18-6

> <SYNONYMS>
1,2,3,7-tetrachloro dibenzo-p-dioxin; 1,2,3,7-Tetrachlorodibenzo-P-dioxin; 1,2,3,7-TETRACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,3,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2075

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-7-8(3-5)18-12-9(17-7)4-6(14)10(15)11(12)16/h1-4H

> <INCHI_KEY>
InChIKey=BXKLTNKYLCZOHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.442090503071775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.180686626840627

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,8-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2075

> <NAME>
1,2,3,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
53555-02-5

> <SYNONYMS>
1,2,3,8-Tetrachlorodibenzo-P-dioxin; 1,2,3,8-TETRACHLORODIBENZO-P-DIOXIN; 1,2,3,8-Tetrachlorodibenzo-para-dioxin; 1,2,3,8-Tetrachlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2076

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC2=C1OC1=C(Cl)C(Cl)=C(Cl)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-2-1-3-7-11(5)18-12-8(17-7)4-6(14)9(15)10(12)16/h1-4H

> <INCHI_KEY>
InChIKey=CMVHZKSHSHQJHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.090018133989794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,9-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.264498594927245

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,9-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2076

> <NAME>
1,2,3,9-Tetrachlorodibenzo-p-dioxin

> <CAS>
71669-26-6

> <SYNONYMS>
1,2,3,9-tetrachloro dibenzo-p-dioxin; 1,2,3,9-Tetrachlorodibenzo-P-dioxin; 1,2,3,9-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,3,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2077

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(OC2=C1Cl)C=CC=C3Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-2-1-3-8-10(5)18-11-7(15)4-6(14)9(16)12(11)17-8/h1-4H

> <INCHI_KEY>
InChIKey=KQNBZUDHTCXCNA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.070393263470752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4,6-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.415926337791644

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2077

> <NAME>
1,2,4,6-Tetrachlorodibenzo-p-dioxin

> <CAS>
71669-27-7

> <SYNONYMS>
1,2,4,6-tetrachloro dibenzo-p-dioxin; 1,2,4,6-Tetrachlorodibenzo-P-dioxin; 1,2,4,6-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,4,6-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2078

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-8-9(3-5)18-11-7(15)4-6(14)10(16)12(11)17-8/h1-4H

> <INCHI_KEY>
InChIKey=SMPHQCMJQUBTFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.392850722745326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4,7-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.313501239283886

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,7-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2078

> <NAME>
1,2,4,7-Tetrachlorodibenzo-p-dioxin

> <CAS>
71669-28-8

> <SYNONYMS>
1,2,4,7-tetrachloro Dibenzo-p-dioxin; 1,2,4,7-Tetrachlorodibenzo-P-dioxin; 1,2,4,7-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,4,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2079

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-8-9(3-5)18-12-10(16)6(14)4-7(15)11(12)17-8/h1-4H

> <INCHI_KEY>
InChIKey=XGIKODBWQSAEFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.382697487400097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.311594848911765

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,8-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2079

> <NAME>
1,2,4,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
71669-29-9

> <SYNONYMS>
1,2,4,8-tetrachloro dibenzo-p-dioxin; 1,2,4,8-Tetrachlorodibenzo-P-dioxin; 1,2,4,8-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,4,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2080

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(OC2=C1Cl)C(Cl)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-2-1-3-8-10(5)18-12-9(16)6(14)4-7(15)11(12)17-8/h1-4H

> <INCHI_KEY>
InChIKey=WDAHVJCSSYOALR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.045707607962488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4,9-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.40690812338566

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,9-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2080

> <NAME>
1,2,4,9-Tetrachlorodibenzo-p-dioxin

> <CAS>
71665-99-1

> <SYNONYMS>
1,2,4,9-tetrachloro Dibenzo-p-dioxin; 1,2,4,9-Tetrachlorodibenzo-P-dioxin; 1,2,4,9-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,4,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2081

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(OC2=C1Cl)C=CC(Cl)=C3Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-3-7-11(9(5)15)18-8-4-2-6(14)10(16)12(8)17-7/h1-4H

> <INCHI_KEY>
InChIKey=SAMLAWFHXZIRMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.245041197136203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,6,7-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.305542217301744

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6,7-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2081

> <NAME>
1,2,6,7-Tetrachlorodibenzo-p-dioxin

> <CAS>
40581-90-6

> <SYNONYMS>
1,2,6,7-Tetrachlorodibenzo(b,e)(1,4)dioxin; 1,2,6,7-Tetrachlorodibenzo-P-dioxin; 1,2,6,7-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,6,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2082

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-3-7(15)11-9(4-5)18-12-8(17-11)2-1-6(14)10(12)16/h1-4H

> <INCHI_KEY>
InChIKey=YYUFYZDSYHKVDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.349418717604383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,6,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.309905855964793

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6,8-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2082

> <NAME>
1,2,6,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
67323-56-2

> <SYNONYMS>
1,2,6,8-tetrachloro dibenzo-p-dioxin; 1,2,6,8-Tetrachlorodibenzo(b,e)(1,4)dioxin; 1,2,6,8-Tetrachlorodibenzo-P-dioxin; 1,2,6,8-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,6,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2083

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=CC(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-3-4-8-12(9(5)16)18-11-7(15)2-1-6(14)10(11)17-8/h1-4H

> <INCHI_KEY>
InChIKey=ZKMXKYXNLFLUCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.04939573034094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,6,9-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.40794643793531

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6,9-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2083

> <NAME>
1,2,6,9-Tetrachlorodibenzo-p-dioxin

> <CAS>
40581-91-7

> <SYNONYMS>
1,2,6,9-tetrachloro Dibenzo-p-dioxin; 1,2,6,9-Tetrachlorodibenzo(b,e)(1,4)dioxin; 1,2,6,9-Tetrachlorodibenzo-P-dioxin; 1,2,6,9-TETRACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,6,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2084

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4H

> <INCHI_KEY>
InChIKey=YDZCLBKUTXYYKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.441015279090365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,7,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.180853865344828

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,7,8-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2084

> <NAME>
2,3,6,7-Tetrachlorodibenzo-p-dioxin

> <CAS>
34816-53-0

> <SYNONYMS>
1,2,7,8-TETRACHLORODIBENZO-P-DIOXIN; 2,3,6,7-Tetrachlorodibenzo-P-dioxin; 2,3,6,7-Tetrachlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2085

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-3-7-11(9(5)15)18-12-8(17-7)4-2-6(14)10(12)16/h1-4H

> <INCHI_KEY>
InChIKey=WELWFAGPAZKSBG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.080316154330845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,8,9-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.248078914719517

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,8,9-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2085

> <NAME>
1,2,8,9-Tetrachlorodibenzo-p-dioxin

> <CAS>
62470-54-6

> <SYNONYMS>
1,2,8,9-Tetrachlorodibenzo(b,e)(1,4)dioxin; 1,2,8,9-TETRACHLORODIBENZO-P-DIOXIN; 1,2,8,9-Tetrachlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,2,8,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2086

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC(Cl)=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H

> <INCHI_KEY>
InChIKey=OTQFXRBLGNEOGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.473278480654017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.318064721069721

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,8-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2086

> <NAME>
1,3,6,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
33423-92-6

> <SYNONYMS>
1,3,6,8-TCDD; 1,3,6,8-Tetrachlorobenzo-p-dioxin; 1,3,6,8-Tetrachlorodibenzo-P-dioxin; 1,3,6,8-Tetrachlorodibenzo-para-dioxin; 1,3,6,8-Tetrachlorodibenzodioxin; 1,3,6,8-tetrachlorodibenzodioxine; 1,3,6,8-Tetrachlorodibenzo[1,4]dioxin; 1,3,6,8-tetrachlorodibenzo[b,e][1,4]dioxin; 1,3,6,8-Tetrachlorooxanthrene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2088

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-8(16)12-11(2-5)17-9-3-6(14)7(15)4-10(9)18-12/h1-4H

> <INCHI_KEY>
InChIKey=VPTDIAYLYJBYQG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.58321089886371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,7,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.195754165099126

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorodibenzo-P-dioxins

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2088

> <NAME>
1,3,7,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
50585-46-1

> <SYNONYMS>
1,2,7,9-tetrachloro dibenzo-p-dioxin; 1,2,7,9-Tetrachlorooxanthrene; 1,3,7,8-Tetrachlorodibenzo-4-dioxin; 1,3,7,8-Tetrachlorodibenzo-P-dioxin; 1,3,7,8-Tetrachlorodibenzo-para-dioxin; 1,3,7,8-Tetrachlorodibenzodioxin; Dibenzo-p-dioxin, 1,2,7,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2089

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)18-11/h1-4H

> <INCHI_KEY>
InChIKey=JMGYHLJVDHUACM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41651347564478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,7,9-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.293565324947258

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,7,9-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2089

> <NAME>
1,3,7,9-Tetrachlorodibenzo-p-dioxin

> <CAS>
62470-53-5

> <SYNONYMS>
1,3,7,9-Tetrachlorodibenzo-P-dioxin; 1,3,7,9-Tetrachlorooxanthrene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  7 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2090

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C2=C1OC1=C(Cl)C=CC(Cl)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-6(14)10-9(5)17-11-7(15)3-4-8(16)12(11)18-10/h1-4H

> <INCHI_KEY>
InChIKey=QTIIAIRUSSSOHT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.915116245047038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,6,9-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.539901396892184

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,6,9-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2090

> <NAME>
1,4,6,9-Tetrachlorodibenzo-p-dioxin

> <CAS>
40581-93-9

> <SYNONYMS>
1,4,6,9-tetrachloro dibenzo-p-dioxin; 1,4,6,9-Tetrachlorodibenzo(b,e)(1,4)dioxin; 1,4,6,9-TETRACHLORODIBENZO-P-DIOXIN; 1,4,6,9-Tetrachlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,4,6,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 18 20  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2091

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C=CC(Cl)=C3O2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-2-6(14)12-11(5)17-9-3-7(15)8(16)4-10(9)18-12/h1-4H

> <INCHI_KEY>
InChIKey=FCRXUTCUWCJZJI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.340447782525814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,7,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.313002075743563

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.7008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,7,8-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2091

> <NAME>
1,4,7,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
40581-94-0

> <SYNONYMS>
1,4,7,8-tetrachloro dibenzo-p-dioxin; 1,4,7,8-Tetrachlorodibenzo(b,e)(1,4)dioxin; 1,4,7,8-TETRACHLORODIBENZO-P-DIOXIN; 1,4,7,8-Tetrachlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,4,7,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2092

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H

> <INCHI_KEY>
InChIKey=WRNGAZFESPEMCN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.579969936312043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,7-pentachlorooxanthrene

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.320800721309272

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.50560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,7-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2092

> <NAME>
1,2,3,4,7-Pentachlorodibenzo-p-dioxin

> <CAS>
39227-61-7

> <SYNONYMS>
1,2,3,4,7-PENTACHLORODIBENZO-P-DIOXIN; 1,2,3,4,7-Pentachlorodibenzo-P-dioxin; 1,2,3,4,7-Pentachlorodibenzo-para-dioxin; 1,2,3,4,7-Pentachlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 19 21  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2093

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

> <INCHI_KEY>
InChIKey=FSPZPQQWDODWAU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.794744059713498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,7,8-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.200059284337618

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,7,8-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2093

> <NAME>
1,2,3,7,8-Pentachlorodibenzo-p-dioxin

> <CAS>
40321-76-4

> <SYNONYMS>
1,2,3,7,8-PeCDD; 1,2,3,7,8-Penta polychlorinated dibenzo-p-dioxin; 1,2,3,7,8-Pentachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,7,8-Pentachlorodibenzo-P-dioxin; 1,2,3,7,8-Pentachlorooxanthrene; PCDD 54

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 19 21  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2094

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC(Cl)=C3O2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-2-8-9(3-5(4)14)19-12-10(17)6(15)1-7(16)11(12)18-8/h1-3H

> <INCHI_KEY>
InChIKey=QUPLGUUISJOUPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.70147154985263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,7,8-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.327776460705136

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,7,8-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2094

> <NAME>
1,2,4,7,8-Pentachlorodibenzo-p-dioxin

> <CAS>
58802-08-7

> <SYNONYMS>
1,2,4,7,8-Pentachlorodibenzo-P-dioxin; 1,2,4,8,9-Pentachlorooxanthrene

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2095

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-2-6-11(9(4)16)19-12-7(18-6)3-5(14)8(15)10(12)17/h1-3H

> <INCHI_KEY>
InChIKey=VUMZAVNIADYKFC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.442886434502498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,8,9-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.27192894568397

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,8,9-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2095

> <NAME>
1,2,3,8,9-Pentachlorodibenzo-p-dioxin

> <CAS>
71925-18-3

> <SYNONYMS>
1,2,3,8,9-pentachloro dibenzo-p-dioxin; 1,2,3,8,9-Pentachlorodibenzo-P-dioxin; 1,2,3,8,9-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,3,8,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2096

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-2-7-11(8(4)16)19-12-9(17)5(14)3-6(15)10(12)18-7/h1-3H

> <INCHI_KEY>
InChIKey=KLLFLRKEOJCTGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.382326725122585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,8,9-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.41727972901062

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,8,9-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2096

> <NAME>
1,2,4,8,9-Pentachlorodibenzo-p-dioxin

> <CAS>
82291-38-1

> <SYNONYMS>
1,2,4,8,9-Pentachlorodibenzo-P-dioxin; 1,2,4,8,9-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,4,8,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 19 21  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
  7 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2097

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C2=C1OC1=C(Cl)C=C(Cl)C(Cl)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-2-5(14)10-9(4)18-11-7(16)3-6(15)8(17)12(11)19-10/h1-3H

> <INCHI_KEY>
InChIKey=GNQVSAMSAKZLKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.247422199359193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,6,9-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.5546272011475

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6,9-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2097

> <NAME>
1,2,4,6,9-Pentachlorodibenzo-p-dioxin

> <CAS>
82291-36-9

> <SYNONYMS>
1,2,4,6,9-Pentachlorodibenzo-P-dioxin; 1,2,4,6,9-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,4,6,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2098

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-2-7-11(8(4)16)19-10-6(15)3-5(14)9(17)12(10)18-7/h1-3H

> <INCHI_KEY>
InChIKey=SEKDDGLKEYEVQK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.413978661309816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,6,7-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.428181165641625

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6,7-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2098

> <NAME>
1,2,4,6,7-Pentachlorodibenzo-p-dioxin

> <CAS>
82291-35-8

> <SYNONYMS>
1,2,4,6,7-Pentachlorodibenzo-P-dioxin; 1,2,4,6,7-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,4,6,7-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204412D          

 19 21  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2099

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(OC2=C1)C=C(Cl)C(Cl)=C3Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-6(15)11-7(2-4)18-8-3-5(14)9(16)10(17)12(8)19-11/h1-3H

> <INCHI_KEY>
InChIKey=UAOYHTXYVWEPIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.604140865773545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,7,9-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.29469330090832

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,7,9-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2099

> <NAME>
1,2,3,7,9-Pentachlorodibenzo-p-dioxin

> <CAS>
71925-17-2

> <SYNONYMS>
1,2,3,7,9-Pentachlorodibenzo-P-dioxin; 1,2,3,7,9-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,3,7,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2100

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C=CC(Cl)=C3O2)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-2-5(14)11-10(4)18-7-3-6(15)8(16)9(17)12(7)19-11/h1-3H

> <INCHI_KEY>
InChIKey=NWKWRHSKKNELND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.358300716703784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6,9-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.427092474286594

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6,9-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2100

> <NAME>
1,2,3,6,9-Pentachlorodibenzo-p-dioxin

> <CAS>
82291-34-7

> <SYNONYMS>
1,2,3,6,9-Pentachlorodibenzo-P-dioxin; 1,2,3,6,9-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,3,6,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2101

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-6(15)11-7(2-4)19-12-8(18-11)3-5(14)9(16)10(12)17/h1-3H

> <INCHI_KEY>
InChIKey=VKDGHBBUEIIEHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.66966783765122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6,8-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.325718432087822

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.50560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6,8-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2101

> <NAME>
1,2,3,6,8-Pentachlorodibenzo-p-dioxin

> <CAS>
71925-16-1

> <SYNONYMS>
1,2,3,6,8-Pentachlorodibenzo-P-dioxin; 1,2,3,6,8-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,3,6,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
  6 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2102

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC2=C1OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-2-1-3-5-10(4)19-12-9(17)7(15)6(14)8(16)11(12)18-5/h1-3H

> <INCHI_KEY>
InChIKey=LNWDBNKKBLRAMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.232822964990568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.08

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.419624353613147

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2102

> <NAME>
1,2,3,4,6-Pentachlorodibenzo-p-dioxin

> <CAS>
67028-19-7

> <SYNONYMS>
1,2,3,4,6-Pentachlorodibenzo-P-dioxin; 1,2,3,4,6-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,3,4,6-pentachloro; Ethyl 3,4,5-tris[(trimethylsilyl)oxy]benzoate

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2103

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-6(15)10-8(2-4)18-11-7(16)3-5(14)9(17)12(11)19-10/h1-3H

> <INCHI_KEY>
InChIKey=QLBBXWPVEFJZEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.53022661682063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,7,9-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.434031929566057

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,7,9-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2103

> <NAME>
1,2,4,7,9-Pentachlorodibenzo-p-dioxin

> <CAS>
82291-37-0

> <SYNONYMS>
1,2,4,7,9-pentachloro dibenzo-p-dioxin; 1,2,4,7,9-Pentachlorodibenzo-P-dioxin; 1,2,4,7,9-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,4,7,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2104

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-6(15)10-8(2-4)18-12-9(17)5(14)3-7(16)11(12)19-10/h1-3H

> <INCHI_KEY>
InChIKey=SJJWALZHAWITMS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.544494361267056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,6,8-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.441139520801844

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6,8-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2104

> <NAME>
1,2,4,6,8-Pentachlorodibenzo-p-dioxin

> <CAS>
71998-76-0

> <SYNONYMS>
1,2,4,6,8-pentachloro dibenzo-p-dioxin; 1,2,4,6,8-Pentachlorodibenzo-P-dioxin; 1,2,4,6,8-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,4,6,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2105

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O2/c13-4-1-2-6-11(9(4)16)19-7-3-5(14)8(15)10(17)12(7)18-6/h1-3H

> <INCHI_KEY>
InChIKey=RLGWDUHOIIWPGN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.555501919322737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.857567875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6,7-pentachlorooxanthrene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.020797747666666

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MASS>
356.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.319446473897262

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.5056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6,7-pentachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2105

> <NAME>
1,2,3,6,7-Pentachlorodibenzo-p-dioxin

> <CAS>
71925-15-0

> <SYNONYMS>
1,2,3,6,7-pentachloro dibenzo-p-dioxin; 1,2,3,6,7-Pentachlorodibenzo-P-dioxin; 1,2,3,6,7-PENTACHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,2,3,6,7-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 20 22  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2106

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(O2)C(Cl)=C(Cl)C(Cl)=C3)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H

> <INCHI_KEY>
InChIKey=YCLUIPQDHHPDJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.896740116658826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6,7,8-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.334308980127451

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.31039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6,7,8-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2106

> <NAME>
1,2,3,6,7,8-Hexachlorodibenzo-p-dioxin

> <CAS>
57653-85-7

> <SYNONYMS>
1,2,3,6,7,8-Hexa polychlorinated dibenzo-p-dioxin; 1,2,3,6,7,8-Hexachloro-p-dioxin; 1,2,3,6,7,8-Hexachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,6,7,8-Hexachlorodibenzo-P-dioxin; 1,2,3,6,7,8-Hexachlorodibenzo-para-dioxin; 1,2,3,6,7,8-hexachlorodibenzodioxin; 1,2,3,6,7,8-hexachlorooxanthrene; 1,2,3,6,7,8-HxCDD; 1,2,3,7,8,9-Hexachlorooxanthrene; HCDD mixture; Hxcdd; PCDD 67

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 20 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2108

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H

> <INCHI_KEY>
InChIKey=LGIRBUBHIWTVCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.796523748935684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,7,8,9-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.295005083994022

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,7,8,9-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2108

> <NAME>
1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin

> <CAS>
19408-74-3

> <SYNONYMS>
1,2,3,7,8,9-Hexachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,7,8,9-Hexachlorodibenzo-P-dioxin; 1,2,3,7,8,9-hexachlorodibenzodioxin; 1,2,3,7,8,9-Hexachlorooxanthrene; 1,2,3,7,8,9-HxCDD; HCDD mixture; Hexachlorobenzo-para-dioxin (mixture); Hexachlorodibenzo-p-dioxin, mixture; Hexachlorodibenzo-p-dioxin, mixture (HXCDD); Hxcdd; PCDD 70

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 20 22  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2109

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5(15)9-11(7(3)17)20-10-6(16)2-4(14)8(18)12(10)19-9/h1-2H

> <INCHI_KEY>
InChIKey=BSJDQMWAWFTDGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.60508425718099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,6,7,9-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.570390232256873

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.31039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6,7,9-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2109

> <NAME>
1,2,4,6,7,9-Hexachlorodibenzo-p-dioxin

> <CAS>
39227-62-8

> <SYNONYMS>
1,2,4,6,7,9-Hexachlorodibenzo-P-dioxin; 1,2,4,6,7,9-HEXACHLORODIBENZO-P-DIOXIN; 1,2,4,6,7,9-Hexachlorodibenzo-para-dioxin; 1,2,4,6,7,9-Hexachlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 20 22  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2110

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-2-4-10(5(3)14)20-12-9(18)7(16)6(15)8(17)11(12)19-4/h1-2H

> <INCHI_KEY>
InChIKey=NLBQVWJHLWAFGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.59366680245412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6,7-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.430924136823917

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,6,7-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2110

> <NAME>
1,2,3,4,6,7-Hexachlorodibenzo-p-dioxin

> <CAS>
58200-66-1

> <SYNONYMS>
1,2,3,4,6,7-hexachloro Dibenzo-p-dioxin; 1,2,3,4,6,7-Hexachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,4,6,7-Hexachlorodibenzo-P-dioxin; 1,2,3,4,6,7-HEXACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,3,4,6,7-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204082D          

 20 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2111

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H

> <INCHI_KEY>
InChIKey=WCYYQNSQJHPVMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91970193467754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,7,8-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.33602781848958

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,7,8-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2111

> <NAME>
1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin

> <CAS>
39227-28-6

> <SYNONYMS>
1,2,3,4,7,8-Hexachloro-dibenzo[b,e][1,4]dioxin; 1,2,3,4,7,8-Hexachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,4,7,8-Hexachlorodibenzo-P-dioxin; 1,2,3,4,7,8-Hexachlorooxanthrene; 1,2,3,4,7,8-HxCDD; HCDD; Hexachlorodibenzo-p-dioxin; PCDD 66

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 20 22  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2112

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5(15)10-12(8(3)17)20-11-6(19-10)2-4(14)7(16)9(11)18/h1-2H

> <INCHI_KEY>
InChIKey=GZRQZUFXVFRKBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71769421510391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6,8,9-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.437356796207483

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6,8,9-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2112

> <NAME>
1,2,3,6,8,9-Hexachlorodibenzo-p-dioxin

> <CAS>
58200-69-4

> <SYNONYMS>
1,2,3,6,8,9-Hexachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,6,8,9-Hexachlorodibenzo-P-dioxin; 1,2,3,6,8,9-hexachlorodibenzo-p-dioxin; Dibenzo-p-dioxin, 1,2,3,6,8,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 20 22  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
  7 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2113

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C2=C1OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-2-4(14)10-9(3)19-11-7(17)5(15)6(16)8(18)12(11)20-10/h1-2H

> <INCHI_KEY>
InChIKey=UDYXCMRDCOVQLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43268285723016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6,9-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.562833120080233

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,6,9-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2113

> <NAME>
1,2,3,4,6,9-Hexachlorodibenzo-p-dioxin

> <CAS>
58200-68-3

> <SYNONYMS>
1,2,3,4,6,9-Hexachlorodibenzo-P-dioxin; 1,2,3,4,6,9-HEXACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,3,4,6,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0222

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

> <INCHI_KEY>
InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.34744199356806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.924947839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-trichlorophenol

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.4818145233333335

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
197.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.828416894477141

> <JCHEM_PKA_STRONGEST_BASIC>
-7.364814150117664

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.4533

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trichlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0222

> <NAME>
2,4,5-Trichlorophenol

> <CAS>
95-95-4

> <SYNONYMS>
2,4, 5-Trichlorophenol; 2,4,5-TCP; Collunosol; Dowcide 2; Dowicide 2; Dowicide b; Nurelle; Preventol I; TCP

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204202D          

 21 23  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2116

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

> <INCHI_KEY>
InChIKey=WCLNVRQZUKYVAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.936581207296406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
421.779623225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl7O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6,7,8-heptachlorooxanthrene

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
7.228887100333333

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MASS>
425.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.450065454030609

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
86.11519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptachlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2116

> <NAME>
1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin

> <CAS>
35822-46-9

> <SYNONYMS>
1,2,3,4,6,7,8-heptachloro dibenzo-p-dioxin; 1,2,3,4,6,7,8-Heptachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,4,6,7,8-Heptachlorodibenzo-P-dioxin; 1,2,3,4,6,7,8-heptachlorodibenzo-p-dioxin; 1,2,3,4,6,7,8-Heptachlorodibenzo-para-dioxin; 1,2,3,4,6,7,8-Heptapolychlorinated dibenzo-p-dioxin; 1,2,3,4,6,7,8-HpCDD; HCDD; Heptachlorodibenzo-p-dioxin; Hpcdd; PCDD 73

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 21 23  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2117

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O2/c13-2-1-3(14)9-10(4(2)15)21-12-8(19)6(17)5(16)7(18)11(12)20-9/h1H

> <INCHI_KEY>
InChIKey=KTJJIBIRZGQFQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79815803536849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
421.779623225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl7O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6,7,9-heptachlorooxanthrene

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
7.228887100333333

> <ALOGPS_LOGS>
-7.54

> <JCHEM_MASS>
425.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.577553765089164

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
86.11519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,6,7,9-heptachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2117

> <NAME>
1,2,3,4,6,7,9-Heptachlorodibenzo-p-dioxin

> <CAS>
58200-70-7

> <SYNONYMS>
1,2,3,4,6,7,9-Heptachlorodibenzo-P-dioxin; 1,2,3,4,6,7,9-HEPTACHLORODIBENZO-P-DIOXIN; 1,2,3,4,6,7,9-Heptachlorodibenzo-para-dioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 22 24  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2118

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

> <INCHI_KEY>
InChIKey=FOIBFBMSLDGNHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01562139829654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
455.7406509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12Cl8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octachlorooxanthrene

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.832931776666667

> <ALOGPS_LOGS>
-8.44

> <JCHEM_MASS>
459.751

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.585755143053646

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
90.91999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octachlorodibenzodioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2118

> <NAME>
Octachlorodibenzo-p-dioxin

> <CAS>
3268-87-9

> <SYNONYMS>
1, 2,3,4,6,7,8,9-Octachlorodibenzodioxin; 1,2,3,4,6,7,8, 9-Octachorodibenzo-p-dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo(1,4)dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzodioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo[1,4]dioxin; 1,2,3,4,6,7,8,9-Octachlorooxanthrene; 1,2,3,4,6,7,8,9-Octachorodibenzo-p-dioxin; Dibenzo(b,e)(1,4)dioxin, octachloro- (9CI); Dibenzo-p-dioxin, octachloro- (8CI); OCDD; Octa polychlorinated dibenzo-p-dioxin; Octachloro-p-dibenzodioxin; Octachloro-para-dibenzodioxin; Octachlorodibenzo(b,e)(1,4)dioxin; Octachlorodibenzo-4-dioxin; Octachlorodibenzo-P-dioxin; Octachlorodibenzodioxin; Octachlorodibenzodioxin (ocdd); Octachlorodibenzo[b,e][1,4]dioxin; Octachlorooxanthrene; PCDD 75; WLN: T C666 BO IOJ DG EG FG GG KG LG MG NG; {Octachlorodibenzo[b,e][1,4]dioxin}

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 26 30  0  0  0  0            999 V2000
   -0.4595   -2.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624   -0.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -2.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.0795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.0082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.7820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -2.1693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.0238    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    0.5161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2132

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H5Cl11O/c15-4-3-5-1(10(19,6(4)16)13(3,22)23)2-9(26-5)12(21)8(18)7(17)11(2,20)14(12,24)25/h1-3,5,9H

> <INCHI_KEY>
InChIKey=SNNGTBHAGXUFGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15766293379585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
573.691419559

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H5Cl11O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,5,6,7,12,13,14,14,15,15-undecachloro-9-oxapentacyclo[9.2.1.1⁴,⁷.0²,¹⁰.0³,⁸]pentadeca-5,12-diene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
5.123694477666666

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
579.172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.327573028609383

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19252745171322

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
111.81499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,5,6,7,12,13,14,14,15,15-undecachloro-9-oxapentacyclo[9.2.1.1⁴,⁷.0²,¹⁰.0³,⁸]pentadeca-5,12-diene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2132

> <NAME>
1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9- dimethanodibenzofuran

> <CAS>
31107-44-5

> <SYNONYMS>
DECHLORANE 602

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ether; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 20 22  0  0  0  0            999 V2000
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2134

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C2OC3=C(Br)C(Br)=C(Br)C(Br)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12HBr7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

> <INCHI_KEY>
InChIKey=JISOUFWSRUCDMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50308925541614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
713.431103183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HBr7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11,12-heptabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
8.532515474333332

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
720.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0587720897635964

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
104.58640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11,12-heptabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2134

> <NAME>
1,2,3,4,6,7,8-Heptabromodibenzofuran

> <CAS>
107555-95-3

> <SYNONYMS>
1,2,3,4,6,7,8-heptabromo-dibenzofuran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 20 22  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 18  1  0  0  0  0
  9 18  1  0  0  0  0
  7 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2136

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O/c13-2-1-3(14)6(15)11-4(2)5-7(16)8(17)9(18)10(19)12(5)20-11/h1H

> <INCHI_KEY>
InChIKey=JWXWOEUKHXOUSK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08087758172195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.784708603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11,13-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.379559831333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
409.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.264647806411528

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
84.86039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11,13-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2136

> <NAME>
1,2,3,4,6,7,9-Heptachlorodibenzofuran

> <CAS>
70648-25-8

> <SYNONYMS>
1,2,3,4,6,7,9-HEPTACHLORODIBENZOFURAN; Dibenzofuran,1,2,3,4,6,7,9-heptachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 19 21  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 17  1  0  0  0  0
  8 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2137

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br6O/c13-4-2-1-3-5-7(15)8(16)9(17)10(18)12(5)19-11(3)6(4)14/h1-2H

> <INCHI_KEY>
InChIKey=YIOFXZCOWPMYPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.051972086760664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
635.520590568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.763762848999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
641.568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.350255073467541

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
96.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2137

> <NAME>
1,2,3,4,6,7-Hexabromodibenzofuran

> <CAS>
124388-78-9

> <SYNONYMS>
1,2,3,4,6,7-hexabromo-dibenzofuran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204082D          

 19 21  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 17  1  0  0  0  0
  8 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2138

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-4-2-1-3-5-7(15)8(16)9(17)10(18)12(5)19-11(3)6(4)14/h1-2H

> <INCHI_KEY>
InChIKey=SNWFMKXFMVHBKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.953998247225805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237314247638713

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2138

> <NAME>
1,2,3,4,6,7-Hexachlorodibenzofuran

> <CAS>
79060-60-9

> <SYNONYMS>
1,2,3,4,6,7-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,6,7-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 20 22  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2139

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O/c13-2-1-3(14)11-4(6(2)15)5-7(16)8(17)9(18)10(19)12(5)20-11/h1H

> <INCHI_KEY>
InChIKey=BADFHCOLISGRRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03411209177651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.784708603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,12,13-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
7.379559831333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
409.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.234735129337839

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
84.86039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,12,13-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2139

> <NAME>
1,2,3,4,6,8,9-Heptachlorodibenzofuran

> <CAS>
69698-58-4

> <SYNONYMS>
1,2,3,4,6,8,9-HEPTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,6,8,9-heptachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 19 21  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2140

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-4-6-7(15)8(16)9(17)10(18)12(6)19-11(4)5(14)2-3/h1-2H

> <INCHI_KEY>
InChIKey=UCFGNWHERVQWMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.980741534345448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237183131758941

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2140

> <NAME>
1,2,3,4,6,8-Hexachlorodibenzofuran

> <CAS>
69698-60-8

> <SYNONYMS>
1,2,3,4,6,8-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,6,8-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 19 21  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  7 19  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2141

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-2-4(14)11-5(3)6-7(15)8(16)9(17)10(18)12(6)19-11/h1-2H

> <INCHI_KEY>
InChIKey=KFFUZIROJGXTQH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.661114511745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26951522085764

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2141

> <NAME>
1,2,3,4,6,9-Hexachlorodibenzofuran

> <CAS>
91538-83-9

> <SYNONYMS>
1,2,3,4,6,9-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,6,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 18 20  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 18  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2142

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-3-1-2-4-6-7(14)8(15)9(16)10(17)12(6)18-11(4)5/h1-3H

> <INCHI_KEY>
InChIKey=LIQJBAPSLUZUTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54306704638772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2278237929039735

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2142

> <NAME>
1,2,3,4,6-Pentachlorodibenzofuran

> <CAS>
83704-47-6

> <SYNONYMS>
1,2,3,4,6-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,6-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 20 22  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2144

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

> <INCHI_KEY>
InChIKey=VEZCTZWLJYWARH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13578811606533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.784708603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,11,12,13-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
7.379559831333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
409.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9296954447399597

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
84.86039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,11,12,13-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2144

> <NAME>
1,2,3,4,7,8,9-Heptachlorodibenzofuran

> <CAS>
55673-89-7

> <SYNONYMS>
1,2,3,4,7,8,9-HEPTACHLORODIBENZOFURAN; 1,2,3,4,7,8,9-HpCDF; Dibenzofuran, 1,2,3,4,7,8,9-heptachloro; PCDF 134

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 19 21  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2145

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

> <INCHI_KEY>
InChIKey=MAHGKVWEQHQGJI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.215924101261166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
635.520590568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.763762848999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
641.568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110634311938909

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
96.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2145

> <NAME>
1,2,3,4,7,8-Hexabromodibenzofuran

> <CAS>
129880-08-6

> <SYNONYMS>
1,2,3,4,7,8-hexabromo-dibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2146

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

> <INCHI_KEY>
InChIKey=LVYBAQIVPKCOEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07543982182699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.946658369474901

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2146

> <NAME>
1,2,3,4,7,8-Hexachlorodibenzofuran

> <CAS>
70648-26-9

> <SYNONYMS>
1,2,3,4,7,8-Hexa polychlorinated dibenzofuran; 1,2,3,4,7,8-HxCDF; HCDF; PCDF 118

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  6 19  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2147

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-4(14)6-5(2-3)19-12-7(6)8(15)9(16)10(17)11(12)18/h1-2H

> <INCHI_KEY>
InChIKey=BKIXWRBZCQEZAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.91143546313348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.007427223934212

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2147

> <NAME>
1,2,3,4,7,9-Hexachlorodibenzofuran

> <CAS>
91538-84-0

> <SYNONYMS>
1,2,3,4,7,9-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,7,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  5 18  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2148

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-5-6(3-4)18-12-7(5)8(14)9(15)10(16)11(12)17/h1-3H

> <INCHI_KEY>
InChIKey=DOJZTBGOWIYFAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80428501352596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9823655762010035

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2148

> <NAME>
1,2,3,4,7-Pentachlorodibenzofuran

> <CAS>
83704-48-7

> <SYNONYMS>
1,2,3,4,7-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,7-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 19 21  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2149

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-2-4-5(7(3)14)6-8(15)9(16)10(17)11(18)12(6)19-4/h1-2H

> <INCHI_KEY>
InChIKey=VSDUQUBUJRNREH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.712549830003482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9329566581129956

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2149

> <NAME>
1,2,3,4,8,9-Hexachlorodibenzofuran

> <CAS>
92341-07-6

> <SYNONYMS>
1,2,3,4,8,9-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,8,9-hexachloro; Hexachlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 18 20  0  0  0  0            999 V2000
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2151

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-2-1-3-5-6(4)7-8(14)9(15)10(16)11(17)12(7)18-5/h1-3H

> <INCHI_KEY>
InChIKey=IQSZNZVZXOFRJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.343436446302206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9664363303448513

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2151

> <NAME>
1,2,3,4,9-Pentachlorodibenzofuran

> <CAS>
83704-49-8

> <SYNONYMS>
1,2,3,4,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,4,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 11171417222D          

 17 19  0  0  0  0            999 V2000
    1.3258    1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.3430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.2261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2152

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H

> <INCHI_KEY>
InChIKey=AETAPIFVELRIDN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
27.24974252545634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995576171070801

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2152

> <NAME>
1,2,3,4-Tetrachlorodibenzofuran

> <CAS>
24478-72-6

> <SYNONYMS>
Dibenzofuran, 1,2,3,4-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2155

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H

> <INCHI_KEY>
InChIKey=JEYJJJXOFWNEHN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0521423771262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9457365701727354

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2155

> <NAME>
2,3,4,7,8,9-Hexachlorodibenzofuran

> <CAS>
57117-44-9

> <SYNONYMS>
1,2,3,6,7,8-Hexa polychlorinated dibenzofuran; 1,2,3,6,7,8-HEXACHLORODIBENZOFURAN; 1,2,3,6,7,8-HxCDF; Dibenzofuran, 1,2,3,6,7,8-hexachloro; PCDF 121

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2156

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-4(14)10(17)12-7(3)8-6(19-12)2-5(15)9(16)11(8)18/h1-2H

> <INCHI_KEY>
InChIKey=JZVOLXQREJNTTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.931467686778348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.009205645435738

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2156

> <NAME>
1,2,3,6,7,9-Hexachlorodibenzofuran

> <CAS>
92341-06-5

> <SYNONYMS>
1,2,3,6,7,9-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,6,7,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 19 21  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2158

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-5(15)12-8(9(3)16)7-6(19-12)2-4(14)10(17)11(7)18/h1-2H

> <INCHI_KEY>
InChIKey=WLGQZUOHEXTWFH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.862881870322042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9820026035130653

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2158

> <NAME>
1,2,3,6,8,9-Hexachlorodibenzofuran

> <CAS>
75198-38-8

> <SYNONYMS>
1,2,3,6,8,9-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,6,8,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2159

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-5-9-8(18-12(5)7(15)2-4)3-6(14)10(16)11(9)17/h1-3H

> <INCHI_KEY>
InChIKey=VHQJZOFUPXEZQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80072769981165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.986325525669622

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.25080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2159

> <NAME>
1,2,3,6,8-Pentachlorodibenzofuran

> <CAS>
83704-51-2

> <SYNONYMS>
1,2,3,6,8-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,6,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 18 20  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2160

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-5(14)12-8(4)9-7(18-12)3-6(15)10(16)11(9)17/h1-3H

> <INCHI_KEY>
InChIKey=IPSFQAKXDJVQOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.508304409110142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018377860209476

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2160

> <NAME>
1,2,3,6,9-Pentachlorodibenzofuran

> <CAS>
83704-52-3

> <SYNONYMS>
1,2,3,6,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,6,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 17 19  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2161

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-3-1-2-5-9-8(17-12(5)6)4-7(14)10(15)11(9)16/h1-4H

> <INCHI_KEY>
InChIKey=BBAXFLIBRPXRBP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.390166485461066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.978509917356049

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2161

> <NAME>
1,2,3,6-Tetrachlorodibenzofuran

> <CAS>
83704-21-6

> <SYNONYMS>
1,2,3,6-TETRACHLORODIBENZOFURAN; 6-Tetrachloro-dibenzofuran; Dibenzofuran, 1,2,3,6-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 13 12  0  0  0  0            999 V2000
    3.2052    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.9378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.3048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788    1.4669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    1.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941    1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0225

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)SCSCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=BULVZWIRKLYCBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.459784897692032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
260.01282837

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17O2PS3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.162649593666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
260.377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
68.95020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl [(ethylsulfanyl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0225

> <NAME>
Phorate

> <CAS>
298-02-2

> <SYNONYMS>
Aastar; Agrimet; Forate; Geomet; Granutox; O,O-diethyl ethylthiomethyl phosphorodithioate; O,O-diethyl S-(ethylthio)methyl phosphorodithioate; O,O-diethyl S-(ethylthiomethyl) phosphorodithioate; O,O-diethyl s-ethylmercaptomethyl dithiophosphate; O,O-diethyl S-ethylmercaptomethyl dithiophosphonate; O,O-diethyl S-ethylthiomethyl dithiophosphate; O,O-diethyl S-ethylthiomethyl dithiophosphonate; O,O-diethyl s-ethylthiomethyl thiothionophosphate; O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate; O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate; O,O-diethyl S-[(ethylthio)methyl] phosphorodithioate; O,O-diethyl-S-((ethylthio)methyl)phosphorodithioate; Phoric acid; Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester; Rampart; Terrathion; Thimate; Thimenox; Thimet; Timet; Vegfru foratox; Vergfru foratox; Volphor

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Ether; Ester; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 19 21  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2163

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H

> <INCHI_KEY>
InChIKey=PYUSJFJVDVSXIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.907206088730156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6720399873360505

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2163

> <NAME>
1,2,3,7,8,9-Hexachlorodibenzofuran

> <CAS>
72918-21-9

> <SYNONYMS>
1,2,3,7,8,9-HxCDF; Dibenzofuran, 1,2,3,7,8,9-hexachloro; PCDF 124

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 18 20  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2164

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C=C2C(OC3=CC(Br)=C(Br)C(Br)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H

> <INCHI_KEY>
InChIKey=QMKPILUKNSMQTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.79594655663583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
557.610077953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,12-pentabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.995010223666666

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
562.672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8601824646810763

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
89.3408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12-pentabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2164

> <NAME>
1,2,3,7,8-Pentabromodibenzofuran

> <CAS>
107555-93-1

> <SYNONYMS>
1,2,3,7,8-pentabromo-dibenzofuran; Dibenzofuran, 1,2,3,7,8-pentabromo

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 18  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2166

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-5(14)9-7(2-4)18-8-3-6(15)11(16)12(17)10(8)9/h1-3H

> <INCHI_KEY>
InChIKey=JVUSEQPOWCBYNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.702309794095516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7516917260306806

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.25079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2166

> <NAME>
1,2,3,7,9-Pentachlorodibenzofuran

> <CAS>
83704-53-4

> <SYNONYMS>
1,2,3,7,9-PENTACHLORODIBENZOFURAN; 9-Pentachloro-dibenzofuran; Dibenzofuran, 1,2,3,7,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2168

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=C(Cl)C(Cl)=C3C2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-6-8(10(4)15)9-7(18-6)3-5(14)11(16)12(9)17/h1-3H

> <INCHI_KEY>
InChIKey=NKGLWUJPCTUDEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.47694662107986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,12,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6797515756092607

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,12,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2168

> <NAME>
1,2,3,8,9-Pentachlorodibenzofuran

> <CAS>
83704-54-5

> <SYNONYMS>
1,2,3,8,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,8,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 17 19  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2169

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C2C(Cl)=C(Cl)C(Cl)=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-8-6(3-5)10-9(17-8)4-7(14)11(15)12(10)16/h1-4H

> <INCHI_KEY>
InChIKey=KFQRHGKKSHJMCO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
27.433016120287594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9606756247278434

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2169

> <NAME>
1,2,3,8-Tetrachlorodibenzofuran

> <CAS>
62615-08-1

> <SYNONYMS>
1,2,3,8-TETRACHLORODIBENZOFURAN; Dibenzofuran, 2,3,4,6-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 19 21  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2171

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-4-1-3-7-8(16)5(14)2-6(15)12(7)19-11(3)10(18)9(4)17/h1-2H

> <INCHI_KEY>
InChIKey=CKDDYGBBKXIHRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.97958029709411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.256230376853613

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2171

> <NAME>
1,2,4,6,7,8-Hexachlorodibenzofuran

> <CAS>
67562-40-7

> <SYNONYMS>
1,2,4,6,7,8-HEXACHLORODIBENZOFURAN; 8-Hexachloro-dibenzofuran; Dibenzofuran, 1,2,4,6,7,8-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 20 24  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 20  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0226

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=CC=CC3=C1C1=C2C=CC=C1C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

> <INCHI_KEY>
InChIKey=TXVHTIQJNYSSKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.882173674092883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁸,²⁰.0¹⁵,¹⁹]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-8.33

> <JCHEM_MASS>
252.3093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁸,²⁰.0¹⁵,¹⁹]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0226

> <NAME>
Benzo[e]pyrene

> <CAS>
192-97-2

> <SYNONYMS>
1,2-benzo(e)pyrene; 1,2-Benzopyrene; 1,2-Benzpyrene; 4,5-Benzopyrene; 4,5-Benzpyrene; 9,10-Benzpyrene; B(e)P; Benz(e)pyrene; Benzo(e)pyrene; Benzo(l)pyrene; Benzopyrene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204432D          

 19 21  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2172

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-5(15)10(18)12-7(3)8-9(17)4(14)2-6(16)11(8)19-12/h1-2H

> <INCHI_KEY>
InChIKey=FAHIPPHRJJJQOG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.840258512866797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,10,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315362177847894

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,10,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2172

> <NAME>
1,2,4,6,7,9-Hexachlorodibenzofuran

> <CAS>
75627-02-0

> <SYNONYMS>
1,2,4,6,7,9-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,6,7,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2173

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=CC=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-9(16)6(14)3-7(15)12(8)18-11(4)10(5)17/h1-3H

> <INCHI_KEY>
InChIKey=BQTCODOVGXJHRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.724569051537305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.293940606133702

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2173

> <NAME>
1,2,4,6,7-Pentachlorodibenzofuran

> <CAS>
83704-50-1

> <SYNONYMS>
1,2,4,6,7-PENTACHLORODIBENZOFURAN; 7-Pentachloro-dibenzofuran; Dibenzofuran, 1,2,4,6,7-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 19 21  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2174

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-5(15)11-7(9(3)17)8-10(18)4(14)2-6(16)12(8)19-11/h1-2H

> <INCHI_KEY>
InChIKey=FGZCXIPKUCJGHW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.787391009389413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,10,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2859611359180985

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,10,12,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2174

> <NAME>
1,2,4,6,8,9-Hexachlorodibenzofuran

> <CAS>
69698-59-5

> <SYNONYMS>
Dibenzofuran, 1,2,4,6,8,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2176

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-5(14)11-8(4)9-10(17)6(15)3-7(16)12(9)18-11/h1-3H

> <INCHI_KEY>
InChIKey=QDQFGVXGPSYEJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.440676507987707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,10,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.323380577910229

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,10,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2176

> <NAME>
1,2,4,6,9-Pentachlorodibenzofuran

> <CAS>
70648-24-7

> <SYNONYMS>
1,2,4,6,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,6,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2177

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-3-1-2-5-9-10(16)7(14)4-8(15)12(9)17-11(5)6/h1-4H

> <INCHI_KEY>
InChIKey=NLVWEKPJFUPVMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.335804227067328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,6,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287673010561815

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2177

> <NAME>
1,2,4,6-Tetrachlorodibenzofuran

> <CAS>
71998-73-7

> <SYNONYMS>
1,2,4,6-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,6-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2178

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC(Cl)=C(Cl)C=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-1-4-9(3-6(5)14)18-12-8(16)2-7(15)11(17)10(4)12/h1-3H

> <INCHI_KEY>
InChIKey=GCFDWHIKRXCUPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.82182916014527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006789774763426

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2178

> <NAME>
1,2,4,7,8-Pentachlorodibenzofuran

> <CAS>
58802-15-6

> <SYNONYMS>
1,2,4,7,8-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,7,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 18  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2179

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-5(14)9-8(2-4)18-12-7(16)3-6(15)11(17)10(9)12/h1-3H

> <INCHI_KEY>
InChIKey=IYGVHNHWORPMFU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.66203961875785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0627115774679305

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.25079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2179

> <NAME>
1,2,4,7,9-Pentachlorodibenzofuran

> <CAS>
71998-74-8

> <SYNONYMS>
1,2,4,7,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,7,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 17  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2180

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-6-9(3-5)17-12-8(15)4-7(14)11(16)10(6)12/h1-4H

> <INCHI_KEY>
InChIKey=MFURKMJLDQBHRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.572229238406482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,6,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.043909290747924

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2180

> <NAME>
1,2,4,7-Tetrachlorodibenzofuran

> <CAS>
83719-40-8

> <SYNONYMS>
1,2,4,7-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2181

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=C(Cl)C(Cl)=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-7-8(10(4)16)9-11(17)5(14)3-6(15)12(9)18-7/h1-3H

> <INCHI_KEY>
InChIKey=ZSPAPWGNAGTCCA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.46148192000685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,12,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.987828949832552

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,12,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2181

> <NAME>
1,2,4,8,9-Pentachlorodibenzofuran

> <CAS>
70648-23-6

> <SYNONYMS>
1,2,4,8,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,8,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2182

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-9-6(3-5)10-11(16)7(14)4-8(15)12(10)17-9/h1-4H

> <INCHI_KEY>
InChIKey=BFTASCFRRBHFFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.440967532032648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,6,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9996271729673833

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2182

> <NAME>
1,2,4,8-Tetrachlorodibenzofuran

> <CAS>
64126-87-0

> <SYNONYMS>
1,2,4,8-TETRACHLORODIBENZOFURAN; 8-Tetrachloro-dibenzofuran; Dibenzofuran, 1,2,4,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2184

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-1-2-7-8(9(5)15)4-3-6(14)10(16)11(17)12(4)18-7/h1-3H

> <INCHI_KEY>
InChIKey=ZAAVDGLJEOXCMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.644430709822707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,10,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9548169088155176

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2184

> <NAME>
2,3,4,8,9-Pentachlorodibenzofuran

> <CAS>
69433-00-7

> <SYNONYMS>
1,2,6,7,8-PENTACHLORODIBENZOFURAN; Dibenzofuran, 2,3,4,8,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2185

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-7-9(10(4)16)8-5(14)3-6(15)11(17)12(8)18-7/h1-3H

> <INCHI_KEY>
InChIKey=QQRRQEVOSMEVQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.539163361127923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,10,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0151386872186725

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2185

> <NAME>
1,3,4,8,9-Pentachlorodibenzofuran

> <CAS>
70872-82-1

> <SYNONYMS>
1,2,6,7,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,8,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2187

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-3-6-10-9(2-1-7(14)11(10)16)17-12(6)8(15)4-5/h1-4H

> <INCHI_KEY>
InChIKey=KCVGVSIBBGIJNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.417807398162516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9978730370233664

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2187

> <NAME>
1,2,6,8-Tetrachlorodibenzofuran

> <CAS>
83710-07-0

> <SYNONYMS>
1,2,6,8-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,2,6,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2188

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C2OC3=CC(Br)=C(Br)C=C3C2=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br4O/c13-6-1-2-9-11(12(6)16)5-3-7(14)8(15)4-10(5)17-9/h1-4H

> <INCHI_KEY>
InChIKey=CUYJKQXKKDTMCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13677060161454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
479.699565338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,11,12-tetrabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.226257598333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
483.776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.815107448754524

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
81.71799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,11,12-tetrabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2188

> <NAME>
1,2,7,8-Tetrabromodibenzofuran

> <CAS>
84761-80-8

> <SYNONYMS>
1,2,7,8-tetrabromo-dibenzofuran; 1,2,7,8-TETRABROMODIBENZOFURAN

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2189

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=C(Cl)C=C3C2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-1-2-9-11(12(6)16)5-3-7(14)8(15)4-10(5)17-9/h1-4H

> <INCHI_KEY>
InChIKey=JODWPAQNABOHDG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.431741953971475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.704953693093383

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2189

> <NAME>
1,2,7,8-Tetrachlorodibenzofuran

> <CAS>
58802-20-3

> <SYNONYMS>
1,2,7,8-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,2,7,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2190

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-3-7(15)10-9(4-5)17-8-2-1-6(14)12(16)11(8)10/h1-4H

> <INCHI_KEY>
InChIKey=PDMFRPIFZAKMLH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.29984832502827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,11,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7619022834073372

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,11,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2190

> <NAME>
1,2,7,9-Tetrachlorodibenzofuran

> <CAS>
83704-26-1

> <SYNONYMS>
Dibenzofuran, 1,2,7,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 15 17  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2191

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=CC=C3C2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6H

> <INCHI_KEY>
InChIKey=QVAPRJWSOUITIF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.701471743003694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6922299401359235

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2191

> <NAME>
1,2-Dichlorodibenzofuran

> <CAS>
64126-85-8

> <SYNONYMS>
1,2-DICHLORODIBENZOFURAN; Dibenzofuran, 1,2-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 19 21  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2192

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-4-2-6(15)9(17)12-7(4)3-1-5(14)8(16)10(18)11(3)19-12/h1-2H

> <INCHI_KEY>
InChIKey=OGTZINCGZYXZCR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.039889024698226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282636133033622

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2192

> <NAME>
1,3,4,6,7,8-Hexachlorodibenzofuran

> <CAS>
71998-75-9

> <SYNONYMS>
1,3,4,6,7,8-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,6,7,8-hexachloro; N-Phenethyl-2-methylbutylidenimine; N-[(E)-2-Methylbutylidene]-2-phenylethanamine

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 19 21  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
  9 17  1  0  0  0  0
  7 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2193

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=C(Cl)C(Cl)=CC(Cl)=C23)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-3-1-5(15)9(17)11-7(3)8-4(14)2-6(16)10(18)12(8)19-11/h1-2H

> <INCHI_KEY>
InChIKey=TURXXOIFVABBPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.875561661045953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,10,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.344744037329052

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,10,11,13-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2193

> <NAME>
1,3,4,6,7,9-Hexachlorodibenzofuran

> <CAS>
92341-05-4

> <SYNONYMS>
1,3,4,6,7,9-HEXACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,6,7,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2194

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C3=CC=C(Cl)C(Cl)=C3OC2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-6(14)3-7(15)10(17)12(8)18-11(4)9(5)16/h1-3H

> <INCHI_KEY>
InChIKey=JVYYDUWJIJMOGW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.759589524064275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.320597445496514

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2194

> <NAME>
1,3,4,6,7-Pentachlorodibenzofuran

> <CAS>
83704-36-3

> <SYNONYMS>
1,3,4,6,7-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,6,7-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2195

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-5-9-6(14)3-7(15)10(17)12(9)18-11(5)8(16)2-4/h1-3H

> <INCHI_KEY>
InChIKey=COKIAYPRHYHYCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.79968678732472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.321524906326291

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2195

> <NAME>
1,3,4,6,8-Pentachlorodibenzofuran

> <CAS>
83704-55-6

> <SYNONYMS>
1,3,4,6,8-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,6,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 16  1  0  0  0  0
  9 16  1  0  0  0  0
  7 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2196

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-5(14)11-8(4)9-6(15)3-7(16)10(17)12(9)18-11/h1-3H

> <INCHI_KEY>
InChIKey=MYSAFUYQSBEEDR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.478282043433225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,10,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3522406385248935

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,10,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2196

> <NAME>
1,3,4,6,9-Pentachlorodibenzofuran

> <CAS>
70648-15-6

> <SYNONYMS>
1,3,4,6,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,6,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.4039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2197

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-3-1-2-5-9-7(14)4-8(15)10(16)12(9)17-11(5)6/h1-4H

> <INCHI_KEY>
InChIKey=CBBDONKZEJKFJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.371519783689166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.313839430067511

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2197

> <NAME>
1,3,4,6-Tetrachlorodibenzofuran

> <CAS>
83704-27-2

> <SYNONYMS>
1,3,4,6-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,6-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 18 20  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2198

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C3=CC(Cl)=C(Cl)C=C3OC2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-1-4-9(3-6(5)14)18-12-10(4)7(15)2-8(16)11(12)17/h1-3H

> <INCHI_KEY>
InChIKey=ORSUQGVCWLXKLZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.89307478959313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.030206978271268

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2198

> <NAME>
1,3,4,7,8-Pentachlorodibenzofuran

> <CAS>
58802-16-7

> <SYNONYMS>
1,3,4,7,8-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,7,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 18  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2199

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C(Cl)=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-5(14)9-8(2-4)18-12-10(9)6(15)3-7(16)11(12)17/h1-3H

> <INCHI_KEY>
InChIKey=GFXPLABVZOBCCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.72462391294487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.089387281451977

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.25079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,11,13-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2199

> <NAME>
1,3,4,7,9-Pentachlorodibenzofuran

> <CAS>
70648-20-3

> <SYNONYMS>
1,3,4,7,9-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,7,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414492D          

 13 14  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0232

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2

> <INCHI_KEY>
InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.492890788228753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
169.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylaniline

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.7915452239999996

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
169.2224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.2792183617931405

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.89460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0232

> <NAME>
4-Aminobiphenyl

> <CAS>
92-67-1

> <SYNONYMS>
(1,1'-Biphenyl)-4-amine; (4-phenyl-phenyl)-amine; 4-Amino-1,1'-biphenyl; 4-Aminodiphenyl; 4-Biphenylamine; 4-Biphenylamine hydrochloride; 4-Biphenylylamine; 4-Phenylaniline; Aminobiphenyl; Biphenyl-4-amine; Biphenyl-4-ylamine; Biphenylamine; p-Aminobiphenyl; p-Aminodiphenyl; p-Biphenylamine; p-Phenylaniline; p-Xenylamine; Paraaminodiphenyl; Xenylamine; [1,1'-Biphenyl]-4-amine; [1,1'-biphenyl]-4-ylamine; {[1,1'-Biphenyl]-4-amine}

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Amine; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2204

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C(Cl)=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-3-8(15)10-6-1-2-7(14)11(16)12(6)17-9(10)4-5/h1-4H

> <INCHI_KEY>
InChIKey=PITDPGCTIMCYEZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.59819322014779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066780201317425

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2204

> <NAME>
1,3,6,7-Tetrachlorodibenzofuran

> <CAS>
57117-36-9

> <SYNONYMS>
Dibenzofuran, 1,3,6,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2205

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-7-11-8(15)2-6(14)4-10(11)17-12(7)9(16)3-5/h1-4H

> <INCHI_KEY>
InChIKey=BDXKVABZWRZKOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.62343562726077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.070564191760599

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2205

> <NAME>
1,3,6,8-Tetrachlorodibenzofuran

> <CAS>
71998-72-6

> <SYNONYMS>
1,3,6,8-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,3,6,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2206

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-3-8(16)10-9(4-5)17-12-7(15)2-1-6(14)11(10)12/h1-4H

> <INCHI_KEY>
InChIKey=NJQQZRLWVLWNGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.32717998092861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,10,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1010013042348605

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2206

> <NAME>
1,3,6,9-Tetrachlorodibenzofuran

> <CAS>
83690-98-6

> <SYNONYMS>
1,3,6,9-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,3,6,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2207

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-9(16)12-6-3-7(14)8(15)4-10(6)17-11(12)2-5/h1-4H

> <INCHI_KEY>
InChIKey=CSXDVUGDFSYXTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.656689221786657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7744545788584616

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2207

> <NAME>
1,3,7,8-Tetrachlorodibenzofuran

> <CAS>
57117-35-8

> <SYNONYMS>
1,3,7,8-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,3,7,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2208

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=CC(Cl)=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)11/h1-4H

> <INCHI_KEY>
InChIKey=IEMJMCVYAORWJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.510121687079106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,11,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8336570690136287

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,11,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2208

> <NAME>
1,3,7,9-Tetrachlorodibenzofuran

> <CAS>
64560-17-4

> <SYNONYMS>
Dibenzofuran, 1,3,7,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2209

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC(Cl)=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-8-10(4-6)16-11-5-7(14)3-9(15)12(8)11/h1-5H

> <INCHI_KEY>
InChIKey=INRBXOGZPDFCLQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.418035610236252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.813644751123148

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2209

> <NAME>
1,3,7-Trichlorodibenzofuran

> <CAS>
64560-16-3

> <SYNONYMS>
1,3,7-TRICHLORODIBENZOFURAN; Dibenzofuran, 1,3,7-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 15 17  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2210

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-5-9(14)12-8-3-1-2-4-10(8)15-11(12)6-7/h1-6H

> <INCHI_KEY>
InChIKey=VKIBKEFGJSPRJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
22.901316711443318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.971983174621504

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.8364

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2210

> <NAME>
1,3-Dichlorodibenzofuran

> <CAS>
94538-00-8

> <SYNONYMS>
1,3-DICHLORODIBENZOFURAN; Dibenzofuran, 1,3-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 15  1  0  0  0  0
  8 15  1  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2211

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=CC=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-3-4-8(15)12-9(6)5-1-2-7(14)10(16)11(5)17-12/h1-4H

> <INCHI_KEY>
InChIKey=RBFNYMHNIOKXLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36553733470914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3325649823004015

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2211

> <NAME>
1,4,6,7-Tetrachlorodibenzofuran

> <CAS>
66794-59-0

> <SYNONYMS>
Dibenzofuran, 1,4,6,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2213

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC(Cl)=C(Cl)C=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-1-2-7(14)12-11(6)5-3-8(15)9(16)4-10(5)17-12/h1-4H

> <INCHI_KEY>
InChIKey=IVRDRRWQABCXLY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.486327134940257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.045636895681064

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2213

> <NAME>
1,4,7,8-Tetrachlorodibenzofuran

> <CAS>
83704-29-4

> <SYNONYMS>
1,4,7-8-TETRACHLORODIBENZOFURAN; 2,3,6,9-Tetrachlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 27 28  0  0  0  0            999 V2000
    4.8745   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -5.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0233

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(C)=CC1C(C(=O)OC2CC(=O)C(CC=CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+

> <INCHI_KEY>
InChIKey=VJFUPGQZSXIULQ-VKTMSVCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.804123611959625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl 3-(3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.1543261393333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
372.4547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088143422797106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.899382667890335

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
105.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin II

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0233

> <NAME>
Pyrethrum

> <CAS>
8003-34-7

> <SYNONYMS>
(+)-pyrethronyl (+)-pyrethrate; Buhach; Chrysanthemum cinerareaefolium; Chrysanthemumdicarboxylic acid monomethyl ester pyrethrolone ester; Cinerin II; Dalmatian insect powder; Firmotox; Jasmolin II; Prentox pyrethrum extract; Pyrenone; Pyrethrin; Pyrethrin I; Pyrethrin II; Pyrethrins; Pyrethroids; Pyrethrolone ester OF chrsanthemumdicarboxylic acid monomethyl ester; Pyretrin II; Pyrocide; Pyronyl

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Pyrethrin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 17 19  0  0  0  0            999 V2000
    0.0639   -2.8872    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -3.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2225

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(=O)C1=CC=C2OC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClO2/c15-8-12(16)9-5-6-14-11(7-9)10-3-1-2-4-13(10)17-14/h1-7H,8H2

> <INCHI_KEY>
InChIKey=WRIMNMMGJFHYMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.118227502151633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
244.029107239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9ClO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-1-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}ethan-1-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2462384256666668

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
244.673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.263600026620168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7663283346196024

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
66.38280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}ethanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2225

> <NAME>
2-(Chloroacetyl)dibenzofuran

> <CAS>
13067-90-8

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ester; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 19 21  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2229

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H

> <INCHI_KEY>
InChIKey=XTAHLACQOVXINQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23327251480752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.823680928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.775515154999999

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
374.862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2201991798764285

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.05559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,10,11,12-hexachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2229

> <NAME>
2,3,4,6,7,8-Hexachlorodibenzofuran

> <CAS>
60851-34-5

> <SYNONYMS>
2,3,4,6,7,8-Hexachlorodibenzo[b,d]furan; 2,3,4,6,7,8-HxCDF; PCDF 130

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2230

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C2C3=CC(Br)=C(Br)C(Br)=C3OC2=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br5O/c13-6-2-1-4-5-3-7(14)8(15)10(17)12(5)18-11(4)9(6)16/h1-3H

> <INCHI_KEY>
InChIKey=DOMLPUMLHHUETA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88104398268624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
557.610077953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,10,11-pentabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.995010223666666

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
562.672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301703431950195

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
89.3408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,10,11-pentabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2230

> <NAME>
2,3,4,6,7-Pentabromodibenzofuran

> <CAS>
124388-77-8

> <SYNONYMS>
2,3,4,6,7-PBDF

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10141413222D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -1.1257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  8 15  1  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2231

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C3=CC(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-6-2-1-4-5-3-7(14)8(15)10(17)12(5)18-11(4)9(6)16/h1-3H

> <INCHI_KEY>
InChIKey=SJFBZRQKGOGHEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
29.915276035724844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0439524827322777

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2231

> <NAME>
2,3,4,6,7-Pentachlorodibenzofuran

> <CAS>
57117-43-8

> <SYNONYMS>
2,3,4,6,7-PCDF

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 17 19  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2233

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-7-3-1-2-5-6-4-8(14)9(15)10(16)12(6)17-11(5)7/h1-4H

> <INCHI_KEY>
InChIKey=JNVHSHPAAMRSKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.510654270189725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.254803272600369

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,10-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2233

> <NAME>
2,3,4,6-Tetrachlorodibenzofuran

> <CAS>
83704-30-7

> <SYNONYMS>
1,2,3,8-Tetrachlorodibenzofuran; Dibenzofuran, 2,3,4,6-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 18 20  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2234

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C=C2C(OC3=C(Br)C(Br)=C(Br)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H

> <INCHI_KEY>
InChIKey=KHQDJFUIVSESDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11548997580846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
557.610077953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,11,12-pentabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.995010223666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
562.672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062110985099143

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
89.3408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,11,12-pentabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2234

> <NAME>
2,3,4,7,8-Pentabromodibenzofuran

> <CAS>
131166-92-2

> <SYNONYMS>
2,3,4,7,8-pentabromo-dibenzofuran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2236

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-6-7-4-8(14)10(15)11(16)12(7)17-9(6)3-5/h1-4H

> <INCHI_KEY>
InChIKey=BROFYOSLFHTGCQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.76849771505268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0052470703543985

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2236

> <NAME>
2,3,4,7-Tetrachlorodibenzofuran

> <CAS>
83704-31-8

> <SYNONYMS>
Dibenzofuran, 2,3,4,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2237

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-9-6(3-5)7-4-8(14)10(15)11(16)12(7)17-9/h1-4H

> <INCHI_KEY>
InChIKey=IIKXRERKNIJJQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.667636221177403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.96357921138106

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2237

> <NAME>
2,3,4,8-Tetrachlorodibenzofuran

> <CAS>
83704-32-9

> <SYNONYMS>
Dibenzofuran, 2,3,4,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 16 18  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2238

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-8-5-7-6-3-1-2-4-9(6)16-12(7)11(15)10(8)14/h1-5H

> <INCHI_KEY>
InChIKey=YDLADWPBKZODCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.230408753662903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,6-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.953358966446641

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2238

> <NAME>
2,3,4-Trichlorodibenzofuran

> <CAS>
57117-34-7

> <SYNONYMS>
4-Trichloro-dibenzofuran; Dibenzofuran, 2,3,4-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2240

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC(Cl)=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-7-6-3-8(14)9(15)4-11(6)17-12(7)10(16)2-5/h1-4H

> <INCHI_KEY>
InChIKey=SPMZHWVRMWWTSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.812593117645722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0158194321165706

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2240

> <NAME>
2,3,6,8-Tetrachlorodibenzofuran

> <CAS>
57117-37-0

> <SYNONYMS>
2,3,6,8-TETRACHLORDIBENZOFURAN; Dibenzofuran, 2,3,6,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 16 18  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2241

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC(Cl)=C(Cl)C=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-8-3-1-2-6-7-4-9(14)10(15)5-11(7)16-12(6)8/h1-5H

> <INCHI_KEY>
InChIKey=CPMGJTLNRBIKQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.386996368530838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.009204514838002

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2241

> <NAME>
2,3,6-Trichlordibenzofuran

> <CAS>
57117-33-6

> <SYNONYMS>
2,3,6-trichlorodibenzofuran; Dibenzofuran, 2,3,6-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2244

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC(Cl)=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)16-11(7)3-6/h1-5H

> <INCHI_KEY>
InChIKey=CKXMNTLGGAOERF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.585527692437893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7548066080769735

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2244

> <NAME>
2,3,7-Trichlorodibenzofuran

> <CAS>
58802-17-8

> <SYNONYMS>
Dibenzofuran, 2,3,7-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2245

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5H

> <INCHI_KEY>
InChIKey=NUNSNNOYACKRIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.459709384219025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.715905343292985

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2245

> <NAME>
2,3,8-Trichlorodibenzofuran

> <CAS>
57117-32-5

> <SYNONYMS>
8-Trichloro-dibenzofuran; Dibenzofuran, 2,3,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2247

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-3-7-6-1-2-8(14)10(16)12(6)17-11(7)9(15)4-5/h1-4H

> <INCHI_KEY>
InChIKey=NSDXKMRVQOSASS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.68213661309193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303256818059516

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2247

> <NAME>
2,4,6,7-Tetrachlorodibenzofuran

> <CAS>
57117-38-1

> <SYNONYMS>
Dibenzofuran, 2,4,6,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400442D          

 13 12  0  0  0  0            999 V2000
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.9684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0235

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br

> <INCHI_IDENTIFIER>
InChI=1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

> <INCHI_KEY>
InChIKey=BUYMVQAILCEWRR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
23.49995080970249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.782575932

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7Br2Cl2O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibromo-2,2-dichloroethyl dimethyl phosphate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.6517798329999995

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
380.784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.080547143675341

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
58.245900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naled

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0235

> <NAME>
(±)-Naled

> <CAS>
300-76-5

> <SYNONYMS>
(±)-naled; 1,2-Dibromo-2,2-Dichloroethyl dimethyl phosphate; 1,2-Dibromo-2,2-dichloroethyl dimethyl phosphatic acid; Alvora; Arthodibrom; Bromchlophos; Bromex; Bromex 50; BRP; Dibrom; Dibromfos; Dimethyl 1,2-dibromo-2,2-dichloroethyl phosphate; dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate; Flibol ex; Fosbrom; Hibrom; Naled; Nikabrom; O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate; O,O-Dimethyl-O-(1,2-dibromo-2,2-dichloroethyl)phosphate; O-(1,2-Dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphate; o-Dibrom 8E; Ortho Dibrom 8E; Ortho-dibrom; Orthodibromo; Phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organophosphate; Organobromide; Ester; Bromide Compound; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2249

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-4-8-7-2-1-3-9(14)11(7)16-12(8)10(15)5-6/h1-5H

> <INCHI_KEY>
InChIKey=GTKURBTWZFQHHY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.305774471298594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.302608017256336

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2249

> <NAME>
2,4,6-Trichlorodibenzofuran

> <CAS>
58802-14-5

> <SYNONYMS>
Dibenzofuran, 2,4,6-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 15 17  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2251

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=CC=CC=C23)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-5-9-8-3-1-2-4-11(8)15-12(9)10(14)6-7/h1-6H

> <INCHI_KEY>
InChIKey=LHTCKMYRNOGUOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
23.033556691447025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.007111215871701

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.8364

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2251

> <NAME>
2,4-Dichlorodibenzofuran

> <CAS>
24478-74-8

> <SYNONYMS>
1,3-Dichlorodibenzofuran; Dibenzofuran, 1,3-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 15 17  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2257

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11/h1-6H

> <INCHI_KEY>
InChIKey=XVLCNKFGFHUQNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.04771841253174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0082964579509905

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,10-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2257

> <NAME>
2,6-Dichlorodibenzofuran

> <CAS>
60390-27-4

> <SYNONYMS>
6-Dichloro-dibenzofuran; Dibenzofuran, 2,6-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204452D          

 15 17  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2258

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C2C(OC3=CC=C(Br)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br2O/c13-7-2-4-11-10(5-7)9-3-1-8(14)6-12(9)15-11/h1-6H

> <INCHI_KEY>
InChIKey=VRGIPEHRKNLRIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.755921714414022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.878540108

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,11-dibromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.688752347666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
325.983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7572486828278566

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
66.4724

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dibromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2258

> <NAME>
2,7-Dibromodibenzofuran

> <CAS>
65489-80-7

> <SYNONYMS>
2,7-dibromo-dibenzofuran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204452D          

 15 17  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2264

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H

> <INCHI_KEY>
InChIKey=IVVRJIDVYSPKFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.09581562635455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7179673438633043

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2264

> <NAME>
2,8-Dichlorodibenzofuran

> <CAS>
5409-83-6

> <SYNONYMS>
2,8-Dichlorodibenzo[b,d]furan; 2,8-Dichlorodibenzo[b,D]furan; 8-Dichloro-dibenzofuran; Dibenzofuran, 2,8-dichloro- (8CI)(9CI)

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204452D          

 14 16  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2266

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C2OC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H

> <INCHI_KEY>
InChIKey=CRJISNQTZDMKQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.95455299301549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
245.968027493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7BrO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
3.9199997223333334

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
247.087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7125922680132333

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
58.84960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2266

> <NAME>
2-Bromodibenzofuran

> <CAS>
86-76-0

> <SYNONYMS>
2-Bromodibenzo[b,D]furan; Dibenzofuran, 2-bromo- (8CI)(9CI)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Food Toxin; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204452D          

 14 16  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2268

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H

> <INCHI_KEY>
InChIKey=PRKTYWJFCODJOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.72411793180264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.018542553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7ClO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.7552917733333335

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
202.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7101291908003584

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
56.03160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2268

> <NAME>
2-Chlorodibenzofuran

> <CAS>
51230-49-0

> <SYNONYMS>
2-Chloro-dibenzofuran; 2-Monochlorodibenzofuran; 3-Monochlorodibenzofuran; Dibenzofuran, 2-chloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 13 12  0  0  0  0            999 V2000
    3.5014    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.6990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    1.1589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0237

> <DATABASE_NAME>
t3db

> <SMILES>
CCCSP(=O)(OCC)SCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

> <INCHI_KEY>
InChIKey=VJYFKVYYMZPMAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7234711800764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
242.056407744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H19O2PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl bis(propylsulfanyl)phosphinate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.219135164666667

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
242.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.392928422721731

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.39040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mocap

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0237

> <NAME>
Ethoprop

> <CAS>
13194-48-4

> <SYNONYMS>
Mocap; O-ethyl S,S-dipropyl dithiophosphate; O-Ethyl S,S-dipropyl phosphorodithioate; O-ethyl S,S-dipropylphosphorodithioate; O-ethyl-S,S-dipropyl phosphorodiothioate; O-ethyl-S,S-dipropyl phosphorodithionate; Phophos; Phosethoprop; Phosphorodithioic acid O-ethyl S,S-dipropyl ester; Phosphorodithioic acid, O-ethyl S,S-dipropyl ester; Prophos; Rovokil; S,S-dipropyl O-ethyl phosphorodithioate

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Synthetic Compound

$$$$

  Mrv0541 02241204452D          

 17 19  0  0  0  0            999 V2000
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2279

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C3=CC=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-7-3-1-5-6-2-4-8(14)10(16)12(6)17-11(5)9(7)15/h1-4H

> <INCHI_KEY>
InChIKey=LMJLCLBSUNZLNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.598727315405647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2984964334288716

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2279

> <NAME>
3,4,6,7-Tetrachlorodibenzofuran

> <CAS>
57117-40-5

> <SYNONYMS>
Dibenzofuran, 3,4,6,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204452D          

 15 17  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2281

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-4-5-8-9-2-1-3-10(14)12(9)15-11(8)6-7/h1-6H

> <INCHI_KEY>
InChIKey=DMOBGFAKTSXOHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.106507316722272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,10-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.049126743873394

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,10-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2281

> <NAME>
3,6-Dichlorodibenzofuran

> <CAS>
74918-40-4

> <SYNONYMS>
Dibenzofuran, 3,6-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 18 20  0  0  0  0            999 V2000
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2306

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Br)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H3BrCl4O/c13-10-11(17)8(16)2-5-4-1-6(14)7(15)3-9(4)18-12(5)10/h1-3H

> <INCHI_KEY>
InChIKey=JVQVVDNPQHZSNJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
31.252730728840408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
381.812138193

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3BrCl4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-bromo-4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
6.336178427666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
384.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9964754984277406

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
78.06879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-4,5,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2306

> <NAME>
4-Bromo-2,3,7,8-tetrachlorodibenzofuran

> <CAS>
115656-08-1

> <SYNONYMS>
Detomidine 3-carboxylic acid

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Chlorinated Dibenzofuran; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204462D          

 14 16  0  0  0  0            999 V2000
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2307

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=CC=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H

> <INCHI_KEY>
InChIKey=RHRYBWFAHXCUCR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.63908432206194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.018542553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7ClO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.7552917733333335

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
202.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.999982972511377

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
56.03160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2307

> <NAME>
4-Chlorodibenzofuran

> <CAS>
74992-96-4

> <SYNONYMS>
4-Chloro-dibenzofuran; Dibenzofuran, 4-chloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 22 25  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2324

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(C=C(Cl)C=C23)C2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3O/c19-11-6-13(10-4-2-1-3-5-10)18-14(7-11)17-15(21)8-12(20)9-16(17)22-18/h6-10H,1-5H2

> <INCHI_KEY>
InChIKey=FGPQOHFXRNGRPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.80710191904797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.018848223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Cl3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,12-trichloro-10-cyclohexyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
7.078370369

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
353.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7741969534042705

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
91.83279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,12-trichloro-10-cyclohexyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2324

> <NAME>
6-Cyclohexyl-1,3,8-trichlorodibenzofuran

> <CAS>
125652-15-5

> <SYNONYMS>
1,3,8-Trichloro-6-(cyclohexyl)dibenzofuran; 1,3,8-Trichloro-6-cyclohexyl-dibenzofuran; 6-Cyclohexyl-1,3,8-tricdf

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 17 19  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2325

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C2OC3=CC(Cl)=CC(Cl)=C3C2=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Cl3O/c1-6-2-7(14)3-9-12-10(16)4-8(15)5-11(12)17-13(6)9/h2-5H,1H3

> <INCHI_KEY>
InChIKey=RPMARRQIRRJWEZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.492315530419226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.956247967

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H7Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,12-trichloro-10-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.4768025153333335

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
285.553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.749204628464437

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.6824

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,12-trichloro-10-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2325

> <NAME>
6-Methyl-1,3,8-trichlorodibenzofuran

> <CAS>
118174-38-2

> <SYNONYMS>
1,3,8-Trichloro-6-methyl-dibenzofuran; 6-MCDF; MCDF

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 17 19  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2326

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C2OC3=CC(Cl)=CC(Cl)=C3C2=CC(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Cl2IO/c1-6-2-8(16)5-9-12-10(15)3-7(14)4-11(12)17-13(6)9/h2-5H,1H3

> <INCHI_KEY>
InChIKey=OBPNDBUBANGTHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.903537978704925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
375.89186368

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H7Cl2IO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-12-iodo-10-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.8017023173333335

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
377.005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7507902727598075

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
79.24009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-12-iodo-10-methyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2326

> <NAME>
6-Methyl-8-iodo-1,3-dichlordibenzofuran

> <CAS>
132194-83-3

> <SYNONYMS>
Imcdf

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 19 21  0  0  0  0            999 V2000
    4.4703   -1.3283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1113   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 19  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D2327

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1=C2OC3=CC(Cl)=CC(Cl)=C3C2=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl3NO3/c13-5-1-7-11-8(15)2-6(14)4-10(11)19-12(7)9(3-5)16(17)18/h1-4H

> <INCHI_KEY>
InChIKey=FDHMWCYHLUFGNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.75992133332565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.92567612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl3NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,12-trichloro-10-nitro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.903365315333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
316.524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.43138210344475

> <JCHEM_POLAR_SURFACE_AREA>
58.96

> <JCHEM_REFRACTIVITY>
72.9659

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,12-trichloro-10-nitro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2327

> <NAME>
6-Nitro-1,3,8-trichlorodibenzofuran

> <CAS>
125652-17-7

> <SYNONYMS>
1,3,8-Trichloro-6-nitro-dibenzofuran; 6-Ncdf

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417002D          

 11 10  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0240

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(OC)OC=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

> <INCHI_KEY>
InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.816328319267207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
219.945900638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7Cl2O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroethenyl dimethyl phosphate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3727811316666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
220.976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.144481421283782

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
52.1906

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorvos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0240

> <NAME>
Dichlorvos

> <CAS>
62-73-7

> <SYNONYMS>
2,2-Dichloroethenol dimethyl phosphate; 2,2-Dichloroethenyl dimethyl phosphate; 2,2-Dichloroethenyl phosphoric acid dimethyl ester; 2,2-Dichlorovinyl alcohol dimethyl phosphate; 2,2-Dichlorovinyl dimethyl phosphate; 2,2-Dichlorovinyl dimethyl phosphoric acid ester; 2,2-Dichlorovinyl-O,O-dimethyl phosphate; 2,2-Dimethyldichlorovinyl phosphate; Algard; Apavap; Aquaguard; Astrobot; Atgard; Benfos; Bibesol; Brevinyl; Canogard; Cekusan; Chlorvinphos; Cyanophos; Cypona; DDVP; Dichloroethenyl dimethyl phosphate; Dichlorophos; Diclorvos; Dimethyl 2,2-dichloroethenyl phosphate; Dimethyl 2,2-dichlorovinyl phosphate; Dimethyl dichlorovinyl phosphate; Dimethyl O,O-dichlorovinyl-2,2-phosphate; Dimethyl-2,2-dichlorovinyl phosphate; Dimethyldichlorovinyl phosphate; Divipan; Duravos; Equigand; Equigard; Equigel; Equiguard; Ethenol, 2,2-dichloro-, dimethyl phosphate; Fecama; Herkal; Herkol; Insectigas D; Krecalvin; Lindan; Lindanmafu; Nerkol; Nogos; Novotox; Nuvan; O,O-Dimethyl 2,2-dichlorovinyl phosphate; O,O-Dimethyl dichlorovinyl phosphate; O-(2,2-Dichloroethenyl) O,O-dimethyl phosphate; O-(2,2-Dichlorvinyl)-O,O-dimethylphosphate; Panaplate; Phosphoric acid 2,2-dichloroethenyl dimethyl ester; Phosphoric acid 2,2-dichlorovinyl dimethyl ester; Phosvit; Tetravos; Topanol; Unifos; Unitox; Vapona; Verdican; Verdipor; Verdisol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organophosphate; Ester; Insecticide; Pollutant; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204462D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2329

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C2OC3=CC(Cl)=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-9-4-8-7-3-6(15)1-2-11(7)16-12(8)5-10(9)14/h1-5,15H

> <INCHI_KEY>
InChIKey=QFXILFJMBHEURG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.085024921474457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-ol

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.055771128

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.3888782108718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6604242254584123

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
62.8173

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2329

> <NAME>
7,8-Dichloro-2-dibenzofuranol

> <CAS>
74423-77-1

> <SYNONYMS>
7,8-Dichlorodibenzofuran-2-ol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 17 19  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2330

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=CC=C(Br)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4BrCl3O/c13-5-1-2-9-6(3-5)7-4-8(14)10(15)11(16)12(7)17-9/h1-4H

> <INCHI_KEY>
InChIKey=HSGAYFKTYSUSKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.93248116015481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
347.851110518

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4BrCl3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-bromo-4,5,6-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.732133751333333

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
350.423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9644548922287464

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
73.264

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-bromo-4,5,6-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2330

> <NAME>
8-Bromo-2,3,4-trichlorodibenzofuran

> <CAS>
103124-72-7

> <SYNONYMS>
8-Bromo-2,3,4-trichloro-dibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Chlorinated Dibenzofuran; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204462D          

 15 17  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2331

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C2C(OC3=CC=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO2/c13-7-1-4-11-10(5-7)9-3-2-8(14)6-12(9)15-11/h1-6,14H

> <INCHI_KEY>
InChIKey=UOLJISJGODSFKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.80630132437942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.013457175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7ClO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-ol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.4517264516666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
218.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.039732235177523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.45212866796201

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
58.01250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2331

> <NAME>
8-Chloro-3-dibenzofuranol

> <CAS>
51596-39-5

> <SYNONYMS>
8-chloro-3-Dibenzofuranol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2336

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC=CC=C23)=CC(Br)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5BrCl2O/c13-7-5-9-10(12(15)11(7)14)6-3-1-2-4-8(6)16-9/h1-5H

> <INCHI_KEY>
InChIKey=PZNPMASPRORBMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.28305354789729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
313.890082843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5BrCl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3,4-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
5.128089074999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
315.977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7267644165151865

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
68.45920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-3,4-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2336

> <NAME>
Bromodichlorodibenzofuran

> <CAS>
107227-60-1

> <SYNONYMS>
3-bromo-1,2-dichlorodibenzo[b,d]furan; Monobromo-dichlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Chlorinated Dibenzofuran; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 12021415222D          

 24 26  0  0  0  0            999 V2000
   -4.8022   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 21  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2338

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCC1=CC2=C(C3C(O2)C(C)(O)CCC3C(C)=C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3

> <INCHI_KEY>
InChIKey=RBEAVAMWZAJWOI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53915829438233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
330.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5-triene-3,10-diol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.005140900666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
330.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.016514011458767

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.892090271193606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2290747165295253

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
96.9455

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methyl-5-pentyl-13-(prop-1-en-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5-triene-3,10-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2338

> <NAME>
Cannabielsoin

> <CAS>
52025-76-0

> <SYNONYMS>
Cannabielsoin a

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ether; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 24 26  0  0  0  0            999 V2000
   -3.0091   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471    0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -2.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -3.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -2.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2339

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=C(O)C=C2OC3=C(C(O)=CC(O)=C3C(N)=O)C2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO7/c1-5(18)10-7(20)4-9-16(2,14(10)22)12-8(21)3-6(19)11(15(17)23)13(12)24-9/h3-4,19-21H,1-2H3,(H2,17,23)

> <INCHI_KEY>
InChIKey=GEWLYFZWVLXQME-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.379715947268195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
331.069201775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.6561918033333336

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
331.2769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.140936623355142

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.291678938273075

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6279869892143344

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
84.27989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-acetyl-3,5,11-trihydroxy-1-methyl-13-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-2(7),3,5,9,11-pentaene-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2339

> <NAME>
Cercosporamide

> <CAS>
131436-22-1

> <SYNONYMS>
(-)-Cercosporamide; (9aS)-8-acetyl-1,3,7-trihydroxy-9a-methyl-9-oxodibenzofuran-4-carboxamide; (R)-8-Acetyl-9,9a-dihydro-1,3,7-trihydroxy-9alpha,beta-methyl-9-oxodibenzofuran-4-carboxamide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Amine; Dibenzofuran; Amide; Ester; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 17 19  0  0  0  0            999 V2000
    2.7397   -4.1864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -3.2303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2350

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)OC1=C2C(OC3=CC=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O2/c14-13(15)17-11-7-3-6-10-12(11)8-4-1-2-5-9(8)16-10/h1-7,13H

> <INCHI_KEY>
InChIKey=LGSCWOPNJXNRNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.266433211106616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
265.990134914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(dichloromethoxy)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.333707266333334

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
267.107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4915612165950667

> <JCHEM_POLAR_SURFACE_AREA>
22.37

> <JCHEM_REFRACTIVITY>
67.36850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(dichloromethoxy)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2350

> <NAME>
Dichloromethoxydibenzofuran

> <CAS>
107819-07-8

> <SYNONYMS>
Dichloromethoydibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Ether; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 21 23  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2358

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C(Br)C(Br)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12Br6Cl2O/c13-3-1-2-9(19)10(20)6(16)8(18)12(2)21-11(1)7(17)5(15)4(3)14

> <INCHI_KEY>
InChIKey=MVBWLVNSRHZQIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39190408824346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
703.442645918

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12Br6Cl2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11-hexabromo-12,13-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
8.971852201666666

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
710.458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.331822274220707

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
106.57319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11-hexabromo-12,13-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2358

> <NAME>
1,2,3,4,6,7-Hexabromo-8,9-dichlorodibenzofuran

> <CAS>
107207-36-3

> <SYNONYMS>
Hexabromodichlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Chlorinated Dibenzofuran; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 28 31  0  0  0  0            999 V2000
   -0.8716    4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    3.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    3.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    2.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2378

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CCC(=O)NC2C3OC4=CC=C(C)C=C4C3(C)CCC2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O3/c1-15-4-5-18-16(14-15)22(2)8-6-17(26)20(21(22)28-18)23-19(27)7-9-25-12-10-24(3)11-13-25/h4-5,14,20-21H,6-13H2,1-3H3,(H,23,27)

> <INCHI_KEY>
InChIKey=IQRFTIWMGLZYTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.228943843980744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
385.236541873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,12-dimethyl-5-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-6-yl}-3-(4-methylpiperazin-1-yl)propanamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.9809251883333343

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
385.4998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.98057615890907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.581239812272518

> <JCHEM_PKA_STRONGEST_BASIC>
7.896881771067828

> <JCHEM_POLAR_SURFACE_AREA>
61.88

> <JCHEM_REFRACTIVITY>
108.58869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2,12-dimethyl-5-oxo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),9,11-trien-6-yl}-3-(4-methylpiperazin-1-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2378

> <NAME>
Taziprinone

> <CAS>
79253-92-2

> <SYNONYMS>
N-[(4R,4aR,9bS)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-3-(4-methylpiperazin-1-yl)propanamide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Amine; Dibenzofuran; Ether; Amide; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205382D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2384

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C2OC3=C(Br)C(Br)=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br3O/c13-6-1-4-10-8(5-6)7-2-3-9(14)11(15)12(7)16-10/h1-5H

> <INCHI_KEY>
InChIKey=GBBHZWUDKSMEOG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.08817557945945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
401.789052723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10,11-tribromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
5.457504973

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
404.879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006964483096252

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
74.09519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,10,11-tribromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2384

> <NAME>
Tribromodibenzofuran

> <CAS>
103456-41-3

> <SYNONYMS>
2,4,8-Tribromodibenzofuran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416202D          

  6  5  0  0  0  0            999 V2000
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2403

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.296085133631488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.1311378926666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
86.1754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.408199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2403

> <NAME>
Hexane

> <CAS>
110-54-3

> <SYNONYMS>
N-Hexane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Pollutant; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Adhesive

$$$$

  Mrv0541 02241205092D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2404

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.09298333787198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentane

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.973588324

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
86.1754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.355800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2404

> <NAME>
2-Methylpentane

> <CAS>
107-83-5

> <SYNONYMS>
1,1-Dimethylbutane; 2-Methyl pentane; 2-Methyl-pentane; Dimethylpropylmethane; Isohexane; Methyl pentane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2405

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.017164929835655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentane

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.973588324

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
86.1754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.355800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2405

> <NAME>
3-Methylpentane

> <CAS>
96-14-0

> <SYNONYMS>
3-Methyl-pentane; Diethylmethylmethane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2406

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
InChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926249639388548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylbutane

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.8160387553333335

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
86.1754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.303399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylbutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2406

> <NAME>
2,3-Dimethylbutane

> <CAS>
79-29-8

> <SYNONYMS>
1,1,2,2-Tetramethylethane; BIIsopropyl; DIIsopropyl

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

  6  5  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2407

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

> <INCHI_KEY>
InChIKey=HNRMPXKDFBEGFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.857892318841014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylbutane

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.829066779

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
86.1754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethylbutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2407

> <NAME>
2,2-Dimethylbutane

> <CAS>
75-83-2

> <SYNONYMS>
2, 2-Dimethylbutane; 2-Dimethyl-butane; 2-Dimethylbutane; Neohexane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2415

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=CC=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-8-5-6-9(14)12-11(8)7-3-1-2-4-10(7)15-12/h1-6H

> <INCHI_KEY>
InChIKey=VHQCMZLPHWGUDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.752995482518465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.031880290628215

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.836400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2415

> <NAME>
1,4-Dichlorodibenzofuran

> <CAS>
94538-01-9

> <SYNONYMS>
Dibenzofuran, 1,4-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2416

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=CC(Cl)=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-8-4-2-6-10-11(8)7-3-1-5-9(14)12(7)15-10/h1-6H

> <INCHI_KEY>
InChIKey=JRSRWACZUFLWKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.731064662149876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,10-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.030558445666606

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2416

> <NAME>
1,6-Dichlorodibenzofuran

> <CAS>
74992-97-5

> <SYNONYMS>
Dibenzofuran, 1,6-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2418

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=CC(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-4-5-10-8(6-7)12-9(14)2-1-3-11(12)15-10/h1-6H

> <INCHI_KEY>
InChIKey=UAFNQQBPUWFPGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.761057002699566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.74072582710293

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2418

> <NAME>
1,8-Dichlorodibenzofuran

> <CAS>
81638-37-1

> <SYNONYMS>
Dibenzofuran, 1,8-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2419

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC=CC(Cl)=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-3-1-5-9-11(7)12-8(14)4-2-6-10(12)15-9/h1-6H

> <INCHI_KEY>
InChIKey=AEKSGHBVWJHELW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.464418422801693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,13-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.765038236598412

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,13-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2419

> <NAME>
1,9-Dichlorodibenzofuran

> <CAS>
70648-14-5

> <SYNONYMS>
Dibenzofuran, 1,9-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2420

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C=C2C(OC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-9-5-8-7-3-1-2-4-11(7)15-12(8)6-10(9)14/h1-6H

> <INCHI_KEY>
InChIKey=GETJJZZRPQFSFM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.051862406921916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.707401288546167

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2420

> <NAME>
2,3-Dichlorodibenzofuran

> <CAS>
64126-86-9

> <SYNONYMS>
3-Dichloro-dibenzofuran; Dibenzofuran, 2,3-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2421

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-2-4-11-10(5-7)9-3-1-8(14)6-12(9)15-11/h1-6H

> <INCHI_KEY>
InChIKey=DOZUTNBCPVUMPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.219444534852844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,11-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7566640612598934

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2421

> <NAME>
2,7-Dichlorodibenzofuran

> <CAS>
74992-98-6

> <SYNONYMS>
Dibenzofuran, 2,7-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2422

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C3=CC=CC=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-9-6-5-8-7-3-1-2-4-10(7)15-12(8)11(9)14/h1-6H

> <INCHI_KEY>
InChIKey=HYQGGNWDPQZLGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.971400447031087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9962458550606974

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2422

> <NAME>
3,4-Dichlorodibenzofuran

> <CAS>
94570-83-9

> <SYNONYMS>
Dibenzofuran, 3,4-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 16 18  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2423

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2C(OC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-7-5-9-10(12(15)11(7)14)6-3-1-2-4-8(6)16-9/h1-5H

> <INCHI_KEY>
InChIKey=LADSWAAWPMGHBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.046376673184625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6761486568622392

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2423

> <NAME>
1,2,3-Trichlorodibenzofuran

> <CAS>
83636-47-9

> <SYNONYMS>
Dibenzofuran, 1,2,3-trichloro; Trichlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2424

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=C(Cl)C(Cl)=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-7-4-5-9-10(11(7)15)6-2-1-3-8(14)12(6)16-9/h1-5H

> <INCHI_KEY>
InChIKey=CYRZCBUWRUACKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.04207635115295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9909605753193715

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2424

> <NAME>
1,2,6-Trichlorodibenzofuran

> <CAS>
64560-15-2

> <SYNONYMS>
Dibenzofuran, 1,2,6-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2426

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-3-9-7(5-6)11-10(16-9)4-2-8(14)12(11)15/h1-5H

> <INCHI_KEY>
InChIKey=UYIGPSPCOXGBCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.050729943731245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7010985395225666

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2426

> <NAME>
1,2,8-Trichlorodibenzofuran

> <CAS>
83704-34-1

> <SYNONYMS>
Dibenzofuran, 1,2,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2427

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC=C(Cl)C(Cl)=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-2-1-3-8-10(6)11-9(16-8)5-4-7(14)12(11)15/h1-5H

> <INCHI_KEY>
InChIKey=ICTXINQOXPMQPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.761889257420155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,13-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7261067634165452

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,13-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2427

> <NAME>
1,2,9-Trichlorodibenzofuran

> <CAS>
83704-38-5

> <SYNONYMS>
1,3,9-trichlorodibenzofuran; Dibenzofuran, 1,3,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204472D          

 16 18  0  0  0  0            999 V2000
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.4039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2428

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C3=CC=CC=C3OC2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-7-5-8(14)11(15)12-10(7)6-3-1-2-4-9(6)16-12/h1-5H

> <INCHI_KEY>
InChIKey=FIPOITUDJFQRRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.101575202722657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.013628444253893

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2428

> <NAME>
1,3,4-Trichlorodibenzofuran

> <CAS>
82911-61-3

> <SYNONYMS>
1,3,4-trichlorodibenzofuran; Bis(2-hydroxyethyl)ammonium Sulphamate; Dibenzofuran, 1,3,4-trichloro; Trichlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2430

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC(Cl)=CC(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-10-8(3-6)12-9(15)4-7(14)5-11(12)16-10/h1-5H

> <INCHI_KEY>
InChIKey=PHFSTDOPTZHECA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.281990772677894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.771766631121182

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2430

> <NAME>
1,3,8-Trichlorodibenzofuran

> <CAS>
76621-12-0

> <SYNONYMS>
Dibenzofuran, 1,3,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 16  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2431

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=CC=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-4-8(15)12-10(5-6)16-9-3-1-2-7(14)11(9)12/h1-5H

> <INCHI_KEY>
InChIKey=SPPGDLROKBFNNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.970200639899872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,13-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.798942284047271

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.6412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,13-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2431

> <NAME>
1,3,9-Trichlorodibenzofuran

> <CAS>
83704-40-9

> <SYNONYMS>
1,2,9-trichlorodibenzofuran; Dibenzofuran, 1,2,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2432

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C=CC(Cl)=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-7-4-5-9(15)12-10(7)6-2-1-3-8(14)11(6)16-12/h1-5H

> <INCHI_KEY>
InChIKey=XDQRWSUJOURTHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.010762224187907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3285883836899215

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2432

> <NAME>
1,4,6-Trichlorodibenzofuran

> <CAS>
82911-60-2

> <SYNONYMS>
Dibenzofuran, 1,4,6-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2433

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-7-10(5-6)16-12-9(15)4-3-8(14)11(7)12/h1-5H

> <INCHI_KEY>
InChIKey=XTLMVJUSIANHND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.238011940594365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.084032018289644

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2433

> <NAME>
1,4,7-Trichlorodibenzofuran

> <CAS>
83704-41-0

> <SYNONYMS>
Dibenzofuran, 1,4,7-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2435

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC(Cl)=C(Cl)C=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-7-2-1-3-10-12(7)6-4-8(14)9(15)5-11(6)16-10/h1-5H

> <INCHI_KEY>
InChIKey=YNMCXGLWHTVMQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.104377918378553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,11,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7425172802457456

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,11,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2435

> <NAME>
2,3,9-Trichlorodibenzofuran

> <CAS>
58802-18-9

> <SYNONYMS>
1,7,8-Trichlorodibenzofuran; Dibenzofuran, 2,3,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2436

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-8-9-3-7(14)4-10(15)12(9)16-11(8)5-6/h1-5H

> <INCHI_KEY>
InChIKey=SZBZRVJHPZIGAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.539180993521956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054969237738428

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2436

> <NAME>
2,4,7-Trichlorodibenzofuran

> <CAS>
83704-42-1

> <SYNONYMS>
Dibenzofuran, 2,4,7-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2437

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=CC=CC(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-4-7-11-8(14)2-1-3-10(11)16-12(7)9(15)5-6/h1-5H

> <INCHI_KEY>
InChIKey=ZOBVYDQWZXUJNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.095394212308662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,10,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0362769997489565

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2437

> <NAME>
2,4,9-Trichlorodibenzofuran

> <CAS>
82911-59-9

> <SYNONYMS>
1,6,8-trichlorodibenzofuran; Dibenzofuran, 2,4,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2438

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C(Cl)=CC=C3C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-8-5-4-7-6-2-1-3-9(14)11(6)16-12(7)10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=XEUHBCMRIXEBTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.214247591929254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2960461305539175

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2438

> <NAME>
3,4,6-Trichlorodibenzofuran

> <CAS>
83704-43-2

> <SYNONYMS>
Dibenzofuran, 3,4,6-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2439

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C(Cl)=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-7-8-3-4-9(14)11(15)12(8)16-10(7)5-6/h1-5H

> <INCHI_KEY>
InChIKey=RPJJBTSXPNFUTA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.479847603687098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.047036664930883

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2439

> <NAME>
3,4,7-Trichlorodibenzofuran

> <CAS>
83704-44-3

> <SYNONYMS>
Dibenzofuran, 3,4,7-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2440

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-4-10-8(5-6)7-2-3-9(14)11(15)12(7)16-10/h1-5H

> <INCHI_KEY>
InChIKey=YTZWNIQGGIJHJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.413692613799036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.005354252390134

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,10,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2440

> <NAME>
3,4,8-Trichlorodibenzofuran

> <CAS>
83704-45-4

> <SYNONYMS>
2,6,7-trichlorodibenzofuran; 7-Trichloro-dibenzofuran; Dibenzofuran, 3,4,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2441

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=C(Cl)C(Cl)=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-7-2-1-3-9-10(7)6-4-5-8(14)11(15)12(6)16-9/h1-5H

> <INCHI_KEY>
InChIKey=HEWLCNCSWBMZHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.073913482715927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,10,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.03136382373542

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2441

> <NAME>
3,4,9-Trichlorodibenzofuran

> <CAS>
83704-46-5

> <SYNONYMS>
1,6,7-Trichlorodibenzofuran; Dibenzofuran, 3,4,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204202D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0245

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <INCHI_KEY>
InChIKey=ISPYQTSUDJAMAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926234913461851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
128.002892489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chlorophenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
128.556

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.967587621167141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.726155654146216

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0245

> <NAME>
2-Chlorophenol

> <CAS>
95-57-8

> <SYNONYMS>
1-Chloro-2-hydroxybenzene; 2-Chloro-1-hydroxybenzene; 2-Hydroxychlorobenzene; Chlorophenol; Chlorophenols; O-Chlorophenic acid; o-chlorophenol; o-chlorphenol; o-monochlorophenol; Ortho-chlorophenol; Ortho-monochlorophenol; Pine-o disinfectant; Septi-kleen

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Disinfectant; Pollutant; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2443

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=C(Cl)C(Cl)=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-7(15)12-9(5)10-8(17-12)4-3-6(14)11(10)16/h1-4H

> <INCHI_KEY>
InChIKey=IEPGLLVEBKXASE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.141814967928287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.026351942233997

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2443

> <NAME>
1,2,6,9-Tetrachlorodibenzofuran

> <CAS>
70648-18-9

> <SYNONYMS>
Dibenzofuran, 1,2,6,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2444

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=C(Cl)C(Cl)=C3C2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-3-7-9(11(5)15)10-8(17-7)4-2-6(14)12(10)16/h1-4H

> <INCHI_KEY>
InChIKey=OHYCQUKMNPHFPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.068807477482117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,12,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.688909780757047

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,12,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2444

> <NAME>
1,2,8,9-Tetrachlorodibenzofuran

> <CAS>
70648-22-5

> <SYNONYMS>
Dibenzofuran, 1,2,8,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
  7 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2445

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=C(Cl)C(Cl)=CC(Cl)=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-2-1-3-8-9(5)10-6(14)4-7(15)11(16)12(10)17-8/h1-4H

> <INCHI_KEY>
InChIKey=PNCYJHOTZSKZPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.181553267152346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.050727037774424

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2445

> <NAME>
1,3,4,9-Tetrachlorodibenzofuran

> <CAS>
83704-28-3

> <SYNONYMS>
Dibenzofuran, 1,3,4,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 17 19  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2446

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=C(Cl)C=CC(Cl)=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-3-7(15)11-9(5)10-6(14)2-4-8(16)12(10)17-11/h1-4H

> <INCHI_KEY>
InChIKey=JAYSBJFHDJOMGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.106927620887262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,10,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362521738947208

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2446

> <NAME>
1,4,6,9-Tetrachlorodibenzofuran

> <CAS>
70648-19-0

> <SYNONYMS>
Dibenzofuran, 1,4,6,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 17 19  0  0  0  0            999 V2000
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 13  1  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2447

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-2-1-3-8-9(6)5-4-7(14)10(15)11(16)12(5)17-8/h1-4H

> <INCHI_KEY>
InChIKey=KOJMOXYETDLOPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.302050921539248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,10,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9905619939249166

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10,11,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2447

> <NAME>
2,3,4,9-Tetrachlorodibenzofuran

> <CAS>
83704-33-0

> <SYNONYMS>
1,6,7,8-Tetrachlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10031417372D          

 64 68  0  0  1  0            999 V2000
   -0.5690    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -0.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.2439    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.4171   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119    0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    2.9037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8013    2.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    2.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844    1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.2776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7644   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -2.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -2.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -2.4972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8129   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -3.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -2.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -2.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9502   -2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -4.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -3.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -2.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -0.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    2.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2300    1.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    3.7167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6703    2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    4.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    4.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309   -0.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6216   -0.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 36 30  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 46  2  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 47 62  1  0  0  0  0
 63 47  1  1  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  6  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 59  2  0  0  0  0
 58 63  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 64  1  0  0  0  0
 61 63  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2450

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC3=C(NC4=CC(O)=CC=C34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](C(C)[C@@H](O)CO)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1

> <INCHI_KEY>
InChIKey=CIORWBWIBBPXCG-NUCBJAHASA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.27138890458059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
918.354167176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H54N10O14S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,4S,10S,13S,16S,27R,34S)-34-(butan-2-yl)-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-7.661279740666666

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
918.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.083089099699786

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.375075280408339

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
380.88

> <JCHEM_REFRACTIVITY>
221.3069000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,4S,10S,13S,16S,27R,34S)-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-34-(sec-butyl)-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2450

> <NAME>
alpha-Amanitin

> <CAS>
23109-05-9

> <SYNONYMS>
.alpha.-amanitin; a-Amanitin; Alpha-amanitin; Alpha-amanitin, amanita SP.; Alpha-amanitine; Alpha-amatoxin; Amanitin; α-Amanitin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Protein; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205292D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2451

> <DATABASE_NAME>
t3db

> <SMILES>
ON1C=CC(=O)C(O)=C1C1=C(O)C(=O)C=CN1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,15-18H

> <INCHI_KEY>
InChIKey=JGRNMEQUBVRSQR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.83974898052542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
252.038235998

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,3-dihydroxy-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.190836343333333

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
252.1803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.11195937102859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.274188012206512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0186810374936774

> <JCHEM_POLAR_SURFACE_AREA>
121.53999999999999

> <JCHEM_REFRACTIVITY>
62.86879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orellanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2451

> <NAME>
Orellanine

> <CAS>
37338-80-0

> <SYNONYMS>
(2,2'-Bipyridine)-3,3',4,4'-tetrol, 1,1'-dioxide; 3,3',4,4'-Tetrahydroxy-2,2'-bipyridine-N,N'-dioxide

> <TYPES>
Organic Compound; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400402D          

 15 15  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596   -0.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  8  6  1  6  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  1  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
T3D2452

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)O[C@]([H])(C[N+](C)(C)C)C[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1

> <INCHI_KEY>
InChIKey=UQOFGTXDASPNLL-XHNCKOQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.10146678640744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
174.148855309

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H20NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl}trimethylazanium

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-4.284700710805079

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
174.2601

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11178387341359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1873057337688957

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
59.893100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-muscarine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2452

> <NAME>
(2S,4R,5S)-Muscarine

> <CAS>
300-54-9

> <SYNONYMS>
(+)-(2S,4R,5S)-Muscarine; (+)-muscarine; L-(+)-Muscarine; Muscarin; Muscarine; Muscarine (alkaloid); Muscarine (the alkaloid); Muscarine chloride; Muscarine II; Muskarin; Trimethyl(tetrahydro-4-hydroxy-5-methylfurfuryl)-Ammonium

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400462D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2453

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=N/N(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+

> <INCHI_KEY>
InChIKey=IMAGWKUTFZRWSB-HWKANZROSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.303498660996045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.063662888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-[(1E)-ethylidene]-N-methylformohydrazide

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.7837724643333334

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MASS>
100.1191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.582069043801492

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
27.047500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylidene gyromitrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2453

> <NAME>
Gyromitrin

> <CAS>
16568-02-8

> <SYNONYMS>
Acetaldehyde formylmethylhydrazone; Acetaldehyde methylformylhydrazone; Acetaldehyde N-formyl-N-methylhydrazone; Acetaldehyde N-methyl-N-formylhydrazone; Acetaldehyde N-methylformylhydrazone; Acetaldehyde, N-formyl-N-methylhydrazone; Acetaldehyde-N-formyl-N-methylhydrazone; Acetaldehyde-N-methyl-N-formylhydrazone; Acetylaldehyde-N-methyl-N-formylhydrazone; Cetaldehyde methylformylhydrazone; Ethylidene gyromitrin; Ethylidenemethyl-Hydrazine carboxaldehyde; Ethylidenemethyl-Hydrazine carboxyaldehyde; Ethylidenemethyl-Hydrazinecarboxaldehyde; Ethylidenemethylhydrazinecarboxaldehyde, 9CI; Formic acid 2-ethylidene-1-methylhydrazide; Formic acid, 2-ethylidene-1-methylhydrazide; Formic acid, ethylidenemethylhydrazide; Hydrazinecarboxaldehyde, ethylidenemethyl- (9CI); N'-Ethylidene-N-formyl-N-methylhydrazine; N'-Ethylidene-N-methylformic hydrazide; N'-Ethylidene-N-methylformohydrazide; N'-[(1E)-Ethylidene]-N-methylformic hydrazide; N'-[-Ethylidene]-N-methylformic hydrazide; N-Methyl-N-formyl hydrazone of acetaldehyde; N-Methyl-N-formylhydrazone acetaldehyde

> <TYPES>
Organic Compound; Hydrazine; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051417012D          

 14 14  0  0  0  0            999 V2000
   -1.6392    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    3.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    4.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826    3.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    3.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  4  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2454

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CCC(O)=NC1(O)CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=OEEZRBUCLFMTLD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.0716518512251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-hydroxycyclopropyl)-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-3.03

> <JCHEM_LOGP>
-3.1532299012916543

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
202.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.628406398555498

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0284316988801385

> <JCHEM_PKA_STRONGEST_BASIC>
9.536041157635005

> <JCHEM_POLAR_SURFACE_AREA>
116.14000000000001

> <JCHEM_REFRACTIVITY>
47.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-hydroxycyclopropyl)-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2454

> <NAME>
L-Coprine

> <CAS>
58919-61-2

> <SYNONYMS>
Coprine; N(5)-(1-Hydroxycyclopropyl)-L-glutamine; N-(1-Hydroxycyclopropyl)-L-Glutamine

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241204472D          

 11 11  0  0  1  0            999 V2000
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2455

> <DATABASE_NAME>
t3db

> <SMILES>
N[C@H](C(O)=O)C1=CC(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=IRJCBFDCFXCWGO-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.423198106106613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
158.03275669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.88833966629262

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
158.1121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.782657466864377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0035734107150267

> <JCHEM_PKA_STRONGEST_BASIC>
6.944046798872321

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
33.9752

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-amino(3-hydroxy-1,2-oxazol-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2455

> <NAME>
Ibotenic acid

> <CAS>
2552-55-8

> <SYNONYMS>
(alpha)-Ibotenic acid; 4-Isoxazoline-5-acetic acid, alpha-amino-3-oxo- (8ci); alpha-amino-2,3-dihydro-3-oxo-5-Isoxazoleacetic acid; alpha-amino-3-Hydroxy-5-isoxazoleacetic acid; Amanita muscaria; Ibotenate

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241204472D          

  8  8  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2456

> <DATABASE_NAME>
t3db

> <SMILES>
NCC1=CC(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)

> <INCHI_KEY>
InChIKey=ZJQHPWUVQPJPQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.531946046451573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
114.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(aminomethyl)-1,2-oxazol-3-ol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.423337747617766

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MASS>
114.1026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.783150566955853

> <JCHEM_PKA_STRONGEST_BASIC>
7.460140300263189

> <JCHEM_POLAR_SURFACE_AREA>
72.28

> <JCHEM_REFRACTIVITY>
28.1453

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
muscimol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2456

> <NAME>
Muscimol

> <CAS>
18174-72-6

> <SYNONYMS>
3(2H)-Isoxazolone, 5-(aminomethyl)-, monohydrobromide; 3-Isoxazolol, 5-(aminomethyl)-, monohydrobromide; 3-Isoxazolol, 5-(aminomethyl)-, monohydrobromide (8CI); 5-(Aminomethyl)-3(2H)-isoxazolone; 5-(Aminomethyl)-3(2H)-isoxazolone hydrobromide; 5-(Aminomethyl)-3-isoxazolol hydrobromide; 5-(Aminomethyl)-3-isoxazolol monohydrobromide; 5-Aminomethyl-3-hydroxyisoxazole hydrobromide; 5-Aminomethyl-3-isoxyzole hydrobromide; Agarin; Agarin hydrobromide; Muscimol hydrobromide; Pantherine

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205392D          

 19 20  0  0  0  0            999 V2000
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
  6 19  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2457

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC1=CNC2=CC=CC(OP(O)(O)=O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

> <INCHI_KEY>
InChIKey=QVDSEJDULKLHCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.820584823426547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
284.092593554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N2O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[2-(dimethylamino)ethyl]-1H-indol-4-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-0.1363668296579714

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
284.2481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.714547579942403

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7443777657361865

> <JCHEM_PKA_STRONGEST_BASIC>
9.536625544579383

> <JCHEM_POLAR_SURFACE_AREA>
85.78999999999999

> <JCHEM_REFRACTIVITY>
73.29599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psilocybin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2457

> <NAME>
Psilocybin

> <CAS>
520-52-5

> <SYNONYMS>
3-(2-(Dimethylamino)ethyl)-1H-indol-4-ol dihydrogen phosphate ester; 3-(2-Dimethylaminoethyl)indol-4-yl dihydrogen phosphate; 3-2'-Dimethylaminoethylindol-4-phosphate; 3-[2-(Dimethylamino)ethyl]indol-4-yl dihydrogen phosphate; 4-Phosphoryloxy-N,N-dimethyltryptamine; 4-Phosphoryloxy-omega-N,N-dimethyltryptamine; Constituent of "magic mushrooms"; Indocybin; Magic mushrooms; O-Phosphoryl-4-hydroxy-N,N-dimethyltryptamine; Psilocibin; Psilocibina; Psilocin phosphate ester; Psilocybine; Psilocybinum; Psilotsibin; Psylocybin; Teonanacatl

> <TYPES>
Organic Compound; Amine; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051417112D          

 15 16  0  0  0  0            999 V2000
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2458

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC1=CNC2=C1C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

> <INCHI_KEY>
InChIKey=SPCIYGNTAMCTRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.10654590934275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
204.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dimethylamino)ethyl]-1H-indol-4-ol

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.1496978132675186

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
204.2682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.06786217937759

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.971078507865096

> <JCHEM_PKA_STRONGEST_BASIC>
9.776957339594496

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
62.423100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psilocin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2458

> <NAME>
Psilocin

> <CAS>
520-53-6

> <SYNONYMS>
3-(2-(Dimethylamino)ethyl)indol-4-ol; 3-[2-(Dimethylamino)ethyl]-1H-Indol-4-ol; 3-[2-(Dimethylamino)ethyl]-Indol-4-ol; 4-Hydroxy-N,N-dimethyltryptamine; N,N-Dimethyl-4-Hydroxytryptamine; Psilocine; Psilotsin

> <TYPES>
Organic Compound; Amine; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09101416092D          

 47 54  0  0  1  0            999 V2000
    5.7579    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    6.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    7.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    5.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    6.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    5.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2508    4.6168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8201    4.1070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2070    3.5549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2460

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

> <INCHI_KEY>
InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.01361357324353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
581.263819255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H35N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
0.9041284285735451

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
581.6615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.718577937482722

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.363703212602665

> <JCHEM_PKA_STRONGEST_BASIC>
8.08424906486555

> <JCHEM_POLAR_SURFACE_AREA>
121.70000000000002

> <JCHEM_REFRACTIVITY>
160.68950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergotamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2460

> <NAME>
Ergotamine

> <CAS>
113-15-5

> <SYNONYMS>
(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione; 12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione; Anervan; Antimigraine; Cafergot; Enxak; Ergam; Ergo-Kranit; Ergomar; Ergotamin; Ergotamina; Ergotaminum; Gynaemine; Gynergen; Wigrettes

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Mycotoxin; Adrenergic alpha-Agonist; Analgesic, Non-Narcotic; Sympatholytic; Vasoconstrictor Agent; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08251413532D          

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M  END
> <DATABASE_ID>
T3D2465

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])\C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6+,15-14+/t29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1

> <INCHI_KEY>
InChIKey=RWSYPPRKMNWNII-FWACGEDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
123.63754103886188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
1094.581415948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H86O18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.466614291333335

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
1095.314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.488581365835767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.884098088117309

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523

> <JCHEM_POLAR_SURFACE_AREA>
221.1399999999999

> <JCHEM_REFRACTIVITY>
283.3675999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2465

> <NAME>
54-Deoxyciguatoxin

> <CAS>
139341-09-6

> <SYNONYMS>
52-Epiciguatoxin 3; Ciguatoxin CTX 3; CTX 3; P-CTX 3; Pacific Ciguatoxin 3

> <TYPES>
Organic Compound; Ether; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08251413532D          

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 59  6  1  1  0  0  0
 59 50  1  0  0  0  0
 59 51  1  0  0  0  0
 60 22  1  0  0  0  0
 60 33  1  0  0  0  0
 50 61  1  6  0  0  0
 52 62  1  6  0  0  0
 53 63  1  6  0  0  0
 64 23  1  0  0  0  0
 60 64  1  1  0  0  0
 65 34  1  0  0  0  0
 65 56  1  0  0  0  0
 66 35  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 67 43  1  0  0  0  0
 68 37  1  0  0  0  0
 68 45  1  0  0  0  0
 69 41  1  0  0  0  0
 69 49  1  0  0  0  0
 70 44  1  0  0  0  0
 70 46  1  0  0  0  0
 71 36  1  0  0  0  0
 71 51  1  0  0  0  0
 72 40  1  0  0  0  0
 72 57  1  0  0  0  0
 73 42  1  0  0  0  0
 73 54  1  0  0  0  0
 74 48  1  0  0  0  0
 74 55  1  0  0  0  0
 75 47  1  0  0  0  0
 75 59  1  0  0  0  0
 76 58  1  0  0  0  0
 76 60  1  0  0  0  0
 77  8  1  0  0  0  0
 78  9  1  0  0  0  0
 79 10  1  0  0  0  0
 80 13  1  0  0  0  0
 30 81  1  1  0  0  0
 31 82  1  1  0  0  0
 32 83  1  6  0  0  0
 33 84  1  6  0  0  0
 34 85  1  6  0  0  0
 35 86  1  6  0  0  0
 36 87  1  6  0  0  0
 37 88  1  1  0  0  0
 38 89  1  6  0  0  0
 39 90  1  1  0  0  0
 40 91  1  6  0  0  0
 41 92  1  1  0  0  0
 42 93  1  1  0  0  0
 43 94  1  1  0  0  0
 44 95  1  6  0  0  0
 45 96  1  1  0  0  0
 46 97  1  6  0  0  0
 47 98  1  1  0  0  0
 48 99  1  6  0  0  0
 49100  1  1  0  0  0
 50101  1  6  0  0  0
 51102  1  6  0  0  0
 52103  1  1  0  0  0
 53104  1  1  0  0  0
 54105  1  1  0  0  0
 55106  1  6  0  0  0
 56107  1  6  0  0  0
 57108  1  6  0  0  0
 58109  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2466

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C=C)=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1

> <INCHI_KEY>
InChIKey=QFYRPKKCVYDHFZ-OAOKCRGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
120.14361276669236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
1060.57593664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H84O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
5.518301068666668

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
1061.2994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.601807569744448

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.91933030409686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.30947946711011

> <JCHEM_POLAR_SURFACE_AREA>
180.67999999999998

> <JCHEM_REFRACTIVITY>
280.2754999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2466

> <NAME>
Ciguatoxin 4B

> <CAS>
123676-76-6

> <SYNONYMS>
52-epi-Ciguatoxin 4A; 52-epi-CTX 4A; Ciguatoxin 4b; Gambiertoxin 4b; Gambiertoxin-4b; GTX 4b; Scaritoxin

> <TYPES>
Organic Compound; Ether; Marine Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08251413542D          

 53 57  0  0  0  0            999 V2000
    2.6761    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -3.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    2.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    1.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324    0.6259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -2.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -0.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    2.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    0.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423    2.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -3.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -2.0906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  9  2  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 20  2  0  0  0  0
 34 24  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 14  1  0  0  0  0
 36 17  1  4  0  0  0
 36 30  2  0  0  0  0
 37 16  1  4  0  0  0
 37 31  2  0  0  0  0
 38 22  1  4  0  0  0
 38 27  2  0  0  0  0
 39 23  1  4  0  0  0
 39 29  2  0  0  0  0
 40 24  1  4  0  0  0
 40 32  2  0  0  0  0
 41 21  1  0  0  0  0
 41 33  1  0  0  0  0
 42 26  1  4  0  0  0
 42 28  2  0  0  0  0
 43 12  1  0  0  0  0
 43 25  1  0  0  0  0
 43 34  1  0  0  0  0
 44 18  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 29  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 34  2  0  0  0  0
 52 35  1  0  0  0  0
 53 15  1  0  0  0  0
 53 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2468

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1N=C(O)C(C)N=C(O)C(CC(C)(C)O)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C1O)C(=O)N1CCCC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1/C35H48N8O9S/c1-16-27(45)38-22-13-20-19-9-6-7-10-21(19)41-33(20)53-15-24(34(51)43-12-8-11-25(43)31(49)37-16)40-32(50)26(18(3)44)42-28(46)17(2)36-30(48)23(39-29(22)47)14-35(4,5)52/h6-7,9-10,16-18,22-26,41,44,52H,8,11-15H2,1-5H3,(H,36,48)(H,37,49)(H,38,45)(H,39,47)(H,40,50)(H,42,46)

> <INCHI_KEY>
InChIKey=VXROMVCOGJAUJL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.82412219279004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
756.326495864

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H48N8O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21,24,26,29,32,35-hexahydroxy-28-(2-hydroxy-2-methylpropyl)-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
-2.5514568388910885

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
756.869

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1927340080788986

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.511189875682057

> <JCHEM_PKA_STRONGEST_BASIC>
14.96284177199049

> <JCHEM_POLAR_SURFACE_AREA>
272.09999999999997

> <JCHEM_REFRACTIVITY>
194.53300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,24,26,29,32,35-hexahydroxy-28-(2-hydroxy-2-methylpropyl)-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2468

> <NAME>
Prophalloin

> <CAS>
67739-84-8

> <SYNONYMS>
4-L-Proline-7-(4-hydroxy-L-leucine)phalloidin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Phallotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08251413542D          

 54 58  0  0  0  0            999 V2000
    2.5344    0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   -3.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1010   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   -2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6441    0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6770   -2.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -2.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -0.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4185    2.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    0.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    2.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -2.0906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
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 24 14  1  0  0  0  0
 25 10  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 25  1  0  0  0  0
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 38 22  1  4  0  0  0
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 40 32  2  0  0  0  0
 41 21  1  0  0  0  0
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 43 13  1  0  0  0  0
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 54 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2469

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1N=C(O)C(C)N=C(O)C(CC(C)(C)O)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C1O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1/C35H48N8O10S/c1-15-27(46)38-22-11-20-19-8-6-7-9-21(19)41-33(20)54-14-24(34(52)43-13-18(45)10-25(43)31(50)37-15)40-32(51)26(17(3)44)42-28(47)16(2)36-30(49)23(39-29(22)48)12-35(4,5)53/h6-9,15-18,22-26,41,44-45,53H,10-14H2,1-5H3,(H,36,49)(H,37,50)(H,38,46)(H,39,48)(H,40,51)(H,42,47)

> <INCHI_KEY>
InChIKey=VVAHMTWEOWYEHQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.35288755446592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
772.321410486

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H48N8O10S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-3.674349703698622

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
772.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1570474637248527

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.510362196395175

> <JCHEM_PKA_STRONGEST_BASIC>
14.963813529172828

> <JCHEM_POLAR_SURFACE_AREA>
292.33

> <JCHEM_REFRACTIVITY>
195.85090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2469

> <NAME>
Phalloin

> <CAS>
28227-92-1

> <SYNONYMS>
Phalloidin, 7-(4-hydroxy-L-leucine)- (9CI); Phalloine

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Phallotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08251413542D          

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M  END
> <DATABASE_ID>
T3D2470

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1N=C(O)C(C)N=C(O)C(CC(O)(CO)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C1O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1/C35H48N8O12S/c1-15-27(48)38-22-9-20-19-6-4-5-7-21(19)41-33(20)56-12-24(34(54)43-11-18(47)8-25(43)31(52)37-15)40-32(53)26(17(3)46)42-28(49)16(2)36-30(51)23(39-29(22)50)10-35(55,13-44)14-45/h4-7,15-18,22-26,41,44-47,55H,8-14H2,1-3H3,(H,36,51)(H,37,52)(H,38,48)(H,39,50)(H,40,53)(H,42,49)

> <INCHI_KEY>
InChIKey=SRDQDZSLNAKOIT-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.08919954417352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
804.31123973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H48N8O12S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-6.040772555336009

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
804.867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7055259440478663

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.582786858337228

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000007987648

> <JCHEM_POLAR_SURFACE_AREA>
332.78999999999996

> <JCHEM_REFRACTIVITY>
198.93830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-15-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2470

> <NAME>
Phallisin

> <CAS>
19774-69-7

> <SYNONYMS>
28-[2,3-Dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-te traene-15,21,24,26,29,32,35-heptone

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Phallotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08251413542D          

 58 62  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
T3D2472

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N=C(O)C(CC(C)(C)O)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1/C37H50N8O12S/c1-15(2)25-32(52)44-26(27(47)36(55)56)33(53)41-23-14-58-34-19(18-8-6-7-9-20(18)42-34)11-21(29(49)40-22(30(50)43-25)12-37(4,5)57)39-28(48)16(3)38-31(51)24-10-17(46)13-45(24)35(23)54/h6-9,15-17,21-27,42,46-47,57H,10-14H2,1-5H3,(H,38,51)(H,39,48)(H,40,49)(H,41,53)(H,43,50)(H,44,52)(H,55,56)

> <INCHI_KEY>
InChIKey=LAVFLHFIXHMDLZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56185117963525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
830.326889794

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H50N8O12S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-23-methyl-15-oxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl]-2-hydroxyacetic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-0.7618753598807163

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
830.904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8069474717723106

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3269348559850003

> <JCHEM_PKA_STRONGEST_BASIC>
5.446897046969477

> <JCHEM_POLAR_SURFACE_AREA>
329.62999999999994

> <JCHEM_REFRACTIVITY>
206.25760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[18,21,24,26,29,32,35-heptahydroxy-28-(2-hydroxy-2-methylpropyl)-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2472

> <NAME>
Phallacin

> <CAS>
53568-40-4

> <SYNONYMS>
3-(4-hydroxy-L-leucine)-phallacidin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Phallotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08251413542D          

 60 64  0  0  0  0            999 V2000
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 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 35  2  0  0  0  0
 57 36  2  0  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 60 12  1  0  0  0  0
 60 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2473

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N=C(O)C(CC(O)(CO)CO)N=C(O)C2CC3=C(NC4=CC=CC=C34)SCC(N=C(O)C(N=C1O)C(O)C(O)=O)C(=O)N1CC(O)CC1C(O)=NC(C)C(O)=N2

> <INCHI_IDENTIFIER>
InChI=1/C37H50N8O14S/c1-15(2)25-32(54)44-26(27(49)36(57)58)33(55)41-23-12-60-34-19(18-6-4-5-7-20(18)42-34)9-21(29(51)40-22(30(52)43-25)10-37(59,13-46)14-47)39-28(50)16(3)38-31(53)24-8-17(48)11-45(24)35(23)56/h4-7,15-17,21-27,42,46-49,59H,8-14H2,1-3H3,(H,38,53)(H,39,50)(H,40,51)(H,41,55)(H,43,52)(H,44,54)(H,57,58)

> <INCHI_KEY>
InChIKey=CUMAQJMTVOVGKD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
84.30551473241165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
862.316719038

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H50N8O14S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-23-methyl-15-oxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl}-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-3.1041174742993722

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
862.903

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4720055497028506

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8076780589935102

> <JCHEM_PKA_STRONGEST_BASIC>
7.276224035527091

> <JCHEM_POLAR_SURFACE_AREA>
370.09

> <JCHEM_REFRACTIVITY>
209.3450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{28-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-18,21,24,26,29,32,35-heptahydroxy-31-isopropyl-23-methyl-15-oxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0³,¹¹.0⁴,⁹.0¹⁶,²⁰]hexatriaconta-3(11),4,6,8,21,24,26,29,32,35-decaen-34-yl}(hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2473

> <NAME>
Phallisacin

> <CAS>
58286-46-7

> <SYNONYMS>
{28-[2,3-Dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-31-isopropyl-23-methyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriac onta-3(11),4,6,8-tetraen-34-yl}(hydroxy)acetic acid

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Phallotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205102D          

 28 30  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6969    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094    2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2474

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3

> <INCHI_KEY>
InChIKey=KBAFPSLPKGSANY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.63287557974944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
383.246043927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H33NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-(oxolan-2-ylmethyl)propanoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.582761381666666

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MASS>
383.5237

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962059476101427

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
113.76880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naftidrofuryl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2474

> <NAME>
Naftidrofuryl

> <CAS>
31329-57-4

> <SYNONYMS>
Drosunal; Dubimax; Dusodril; Gevatran; Iridus; Nafronyl; Nafronyl oxalate; Nafronyl oxalate(usan); Nafronyloxalate; Naftidrofurilo; Naftidrofuryl oxalate; Naftidrofurylum; Naftifurin oxalate; Naphtidrofuryl; Praxilene; Tridus

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Synthetic Compound

$$$$

  Mrv0541 09051414392D          

 27 30  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  6  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 10 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2478

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(C)COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.42220691676218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6542797531972158

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
361.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.447057267648065

> <JCHEM_PKA_STRONGEST_BASIC>
6.201449203748894

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
94.93589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levofloxacin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2478

> <NAME>
Levofloxacin

> <CAS>
100986-85-4

> <SYNONYMS>
(-)-Ofloxacin; (3S)-(-)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzoxazine-6-carboxylic acid; (S)-(-)-9-Fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzooxazine-6-carboxylic acid; (S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid; (S)-Ofloxacin; Cravit; Elequine; Floxel; Floxin; Iquix; L-ofloxacin; Leroxacin; Levaquin; Levofloxacin hydrate; Levofloxacine; Levofloxacino; Levofloxacinum; Levokacin; Levox; Levoxacin; Mosardal; Nofaxin; Ofloxacin; Ofloxacin S-(-)-form; Quixin; Reskuin; Tavanic

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Amide; Ester; Drug; Food Toxin; Anti-Infective Agent, Urinary; Nucleic Acid Synthesis Inhibitor; Quinolone; Anti-Bacterial Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416102D          

 59 67  0  0  1  0            999 V2000
    7.6166   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -0.0924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -2.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7626   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -0.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1299   -1.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5410   -1.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4977    0.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0304   -2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3045   -4.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    1.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -3.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -3.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 11  2  0  0  0  0
 27 13  1  0  0  0  0
 27 26  1  0  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 12  2  0  0  0  0
 30 26  1  0  0  0  0
 31 20  2  0  0  0  0
 31 28  1  0  0  0  0
 32 20  1  0  0  0  0
 32 29  2  0  0  0  0
 33 27  2  0  0  0  0
 39  6  1  6  0  0  0
 39 21  1  0  0  0  0
 39 24  1  0  0  0  0
 40  7  1  1  0  0  0
 40 14  1  0  0  0  0
 40 34  1  0  0  0  0
 40 36  1  0  0  0  0
 41 15  1  0  0  0  0
 41 28  1  1  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 22  1  0  0  0  0
 42 29  1  6  0  0  0
 42 33  1  0  0  0  0
 42 38  1  1  0  0  0
 43 35  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  1  0  0  0
 44 37  2  0  0  0  0
 45 30  1  0  0  0  0
 45 33  1  0  0  0  0
 46  3  1  0  0  0  0
 46 31  1  0  0  0  0
 46 35  1  0  0  0  0
 47 17  1  0  0  0  0
 47 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 16  1  0  0  0  0
 48 18  1  0  0  0  0
 48 34  1  0  0  0  0
 36 49  1  1  0  0  0
 50 37  1  0  0  0  0
 51 38  2  0  0  0  0
 39 52  1  1  0  0  0
 43 53  1  6  0  0  0
 54  4  1  0  0  0  0
 54 32  1  0  0  0  0
 55  5  1  0  0  0  0
 55 38  1  0  0  0  0
 25 56  1  1  0  0  0
 34 57  1  1  0  0  0
 35 58  1  6  0  0  0
 36 59  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2479

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(O)[C@]2(O)C(O)=N)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

> <INCHI_KEY>
InChIKey=HHJUWIANJFBDHT-KOTLKJBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.07111528268804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
753.410149139

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H55N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraene-10-carboximidic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
0.9249947421468971

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
753.9261

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.663391253966255

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.992766081909367

> <JCHEM_PKA_STRONGEST_BASIC>
13.029216169160215

> <JCHEM_POLAR_SURFACE_AREA>
165.81

> <JCHEM_REFRACTIVITY>
221.2588

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vindesine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2479

> <NAME>
Vindesine

> <CAS>
53643-48-4

> <SYNONYMS>
3-(Aminocarbonyl)-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine; 3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine; Desacetylvinblastine amide; Desacetylvinblastine Amide Sulfate; Eldesine; Eldisine; Vindesine Sulfate

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Antineoplastic Agent; Antineoplastic Agent, Phytogenic; Tubulin Modulator; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414572D          

 21 23  0  0  0  0            999 V2000
    5.2326   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2480

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

> <INCHI_KEY>
InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.496508260233675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
277.183049741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.8095349149999995

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
277.4033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76073872870795

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
101.50719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amitriptyline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2480

> <NAME>
Amitriptyline

> <CAS>
50-48-6

> <SYNONYMS>
10,11-dihydro-5-(gamma-Dimethylaminopropylidene)-5H-dibenzo(a,D)cycloheptene; 10,11-dihydro-N,N-Dimethyl-5H-dibenzo(a,D)heptalene-delta(5),gamma-propylamine; 3-(10,11-dihydro-5H-Dibenzo(a,D)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine; 3-(10,11-dihydro-5H-Dibenzo[a,D]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine; 5-(3-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,D)cycloheptatriene; 5-(3-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,D)cycloheptene; 5-(gamma-Dimethylaminopropylidene)-5H-dibenzo[a,D][1,4]cycloheptadiene; Adepril; Amitriprolidine; Amitriptilina; Amitriptylin; Amitriptylinum; Amitryp; Amitryptiline; Amitryptyline; Amytriptiline; Conmitrip; Elavil; Endep; Fiorda; Kamitrin; Laroxyl; Latilin; Maxitrip; Redomex; Saroten; Sarotex; Sarotex Retard; Syneudon; Tryptanol; Tryptizol; Uxen Retard

> <TYPES>
Organic Compound; Amine; Drug; Analgesic, Non-Narcotic; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0248

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)COC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

> <INCHI_KEY>
InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.278179285332342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
219.969399472

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6Cl2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4-dichlorophenoxy)acetic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.5016472113333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MASS>
221.037

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810420026032979

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943780211535926

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodia

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0248

> <NAME>
2,4-Dichlorophenoxyacetic acid

> <CAS>
94-75-7

> <SYNONYMS>
(2, 4-Dichlorophenoxy)acetic acid; (2,4-dichlorophenoxy)-Acetic acid; (2,4-Dichlorophenoxy)acetic acid; (2,4-Dichlorophenyloxy)acetic acid; (2,4-Dichlorphenoxy)acetic acid; (Dichlorophenoxy)acetic acid; 2,4-D; 2,4-D Mecoprop; 2,4-Dichlorophenoxyacetate; 2,4-Dichlorophenoxyethanoic acid; Agrotect; Amidox; Aminopielik 50SL; Amoxone; Aqua-Kleen; Atlas D; B-Selektonon; Barrage HF; Brush-rhap; Chipco turf herbicide D; Chipco turf herbicide quot DQuot; Chloroxone; Crop rider; Crotilin; Dacamine; Debroussaillant 600; Decamine; Ded-Weed; Ded-Weed LV-69; Desormone; Dezormon; Diclordon; Dicopur; Dicotox; Dinoxol; DMA-4; Dormone; Emulsamine bk; Emulsamine E-3; Envert 171; Envert dt; Esteron; Esteron 44 weed killer; Esteron 76 BE; Esteron 99; Esteron 99 concentrate; Esteron brush killer; Esterone; Esterone four; Estone; Farmco; Fernesta; Fernimine; Fernoxone; Ferxone; Foredex 75; Formula 40; Hedonal; Herbidal; Huragan; Ipaner; Krotiline; Lawn-keep; Macrondray; Miracle; Monosan; Mota Maskros; Moxone; Netagrone; Netagrone 600; Pennamine; Pennamine D; Phenox; Pielik; Planotox; Plantgard; Rhodia; Salvo; Spontox; Spritz-hormin/2,4-D; Spritz-hormit/2,4-D; Super D weedone; Superormone concentre; Tiller S; Transamine; Tributon; Trinoxol; Uniso; Vergemaster; Verton; Verton 2-D; Verton 2D; Verton D; Vertron 2D; Vidon 638; Visko-rhap; Weed tox; Weed-ag-bar; Weed-B-gon; Weed-Rhap; Weedar; Weedar-64; Weedatul; Weedez wonder bar; Weedone; Weedone LV4; Weedtrol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Pollutant; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 18 19  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0021

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

> <INCHI_KEY>
InChIKey=UCNVFOCBFJOQAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.7676168992699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
315.938011084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.105564200666667

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MASS>
318.025

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
99.30620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p,p'-DDE

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0021

> <NAME>
P,P'-DDE

> <CAS>
72-55-9

> <SYNONYMS>
1, 1-Bis(p-chlorophenyl)-2,2-dichloroethylene; 1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-chlorobenzene); 1,1'-(dichloroethenylidene)bis(4-chloro)-Benzene; 1,1'-(Dichloroethenylidene)bis(4-chlorobenzene); 1,1'-(Dichloroethenylidene)bis(chloro)-Benzene; 1,1'-(dichloroethenylidene)bis4-chloro-Benzene; 1,1'-(Dichloroethenylidene)bis[4-chlorobenzene]; 1,1'-(dichloroethenylidene)bis[4-chloro]-Benzene; 1,1'-(Dichlorovinylidene)bis(chlorobenzene); 1,1'-Bis(chlorophenyl)-2,2-dichloroethylene; 1,1-Bis(p-chlorophenyl)-2,2-dichloroethylene; 1,1-dichloro-2, 2-bis(p-chlorophenyl)-Ethylene; 1,1-Dichloro-2, 2-bis(p-chlorophenyl)ethene; 1,1-Dichloro-2, 2-bis(p-chlorophenyl)ethylene; 1,1-Dichloro-2, 2-di(p-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene (DDE); 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene solution; 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethene; 1,1-Dichloro-2,2-Bis(p-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(para-chlorophenyl) ethylene; 1,1-Dichloro-2,2-bis[4-chlorophenyl]ethylene; 1,1-Dichloro-2,2-di(p-chlorophenyl)ethylene; 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene; 1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene; 2, 2-Bis(4-chlorophenyl)-1,1-dichloroethylene; 2, 2-Bis(p-chlorophenyl)-1,1-dichloroethylene; 2,2-Bis(4-chlorophenyl)-1,1-dichloroethene; 2,2-Bis(4-chlorophenyl)-1,1-dichloroethylene; 2,2-bis(chlorophenyl)-1,1-dichloro-Ethylene; 2,2-Bis(chlorophenyl)-1,1-dichloroethylene; 2,2-bis(p-chlorophenyl)-1,1-dichloroethene; 2,2-Bis(p-chlorophenyl)-1,1-dichloroethylene; 4,4'-DDE; 4,4'-DDE solution; 4,4'-DDEe; 4,4';-DDE solution; DDE; DDE(p,p'); DDT dehydrochloride; DDX; Dichlorodiphenyl dichloroethene; Dichlorodiphenyl dichloroethylene; Dichlorodiphenyldichloroethylene; Dichloroethylene, dichlorodiphenyl; p, p'-(dichlorodiphenyl)dichloroethylene; p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene; p,p'-(dichlorodiphenyl)dichloroethylene; P,P'-dde; p,p'-DDE; p,p'-DDE (p,p'-dichlorodiphenyldichloroethylene); p,p'-dichlorodiphenoldichloroethylene; p,p'-dichlorodiphenyl dichloroethylene; p,p'-dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene (dde); p,p-dde; P,p-dichlorodiphenyldichloroethylene; Para,para'-DDE

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 09051414542D          

 17 18  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2482

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <INCHI_KEY>
InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.156779235783063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
248.061948328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-aminobenzenesulfonyl)aniline

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2702285519999998

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
248.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.391712007947518

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
68.99100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dapsone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2482

> <NAME>
Dapsone

> <CAS>
80-08-0

> <SYNONYMS>
1,1'-Sulfonylbis(4-aminobenzene); 1,1'-Sulfonylbis[4-aminobenzene]; 4,4'-Dapsone; 4,4'-Diaminodiphenyl sulfone; 4,4'-Diaminodiphenyl sulphone; 4,4'-Diaminodiphenylsulfone; 4,4'-Sulfonylbisaniline; 4,4'-Sulfonylbisbenzenamine; 4,4'-Sulfonylbisbenzeneamine; 4,4'-Sulfonyldianilin; 4,4'-sulfonyldianiline; 4-(4-amino-Benzenesulfonyl)-phenylamine; 4-(4-Aminophenylsulfonyl)aniline; 4-(4-Aminophenylsulfonyl)benzenamine; 4-Aminophenyl sulfone; Aczone; Bis(4-aminophenyl)sulfone; Bis(P-aminophenyl) sulfone; DADPS; Dapsona; DAPSONE; Dapsonum; DDS; DDS, pharmaceutical; DIAPHENYLSULFONE; P,P'-diaminodiphenyl sulfone; P,P-Sulphonylbisbenzamine; P,P-Sulphonylbisbenzenamine; P-Aminophenyl sulfone

> <TYPES>
Organic Compound; Amine; Drug; Anti-Infective Agent; Anti-Inflammatory Agent; Antimalarial; Antimycobacterial; Folic Acid Antagonist; Leprostatic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416002D          

 31 33  0  0  0  0            999 V2000
   -3.5724   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   18.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   12.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   13.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 22 12  1  4  0  0  0
 22 20  2  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 19  2  0  0  0  0
 25 17  1  4  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 31 18  1  0  0  0  0
 31 26  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2483

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CN=C(C=N1)C(O)=NCCC1=CC=C(C=C1)S(=O)(=O)NC(O)=NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)

> <INCHI_KEY>
InChIKey=ZJJXGWJIGJFDTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.11222730830122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
445.178375067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(cyclohexyl-C-hydroxycarbonimidoyl)amino]sulfonyl}phenyl)ethyl]-5-methylpyrazine-2-carboximidic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.388847828965518

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
445.535

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.8508367741697125

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6851698968221895

> <JCHEM_PKA_STRONGEST_BASIC>
2.112944205682152

> <JCHEM_POLAR_SURFACE_AREA>
137.13

> <JCHEM_REFRACTIVITY>
116.66119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glipizide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2483

> <NAME>
Glipizide

> <CAS>
29094-61-9

> <SYNONYMS>
1-Cyclohexyl-3-({p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl}sulfonyl)urea; Aldiab; CP 28,720; CP 28720; CP-28,720; Digrin; Dipazide; Glibenese; Glibetin; Glican; Glidiab; Glipid; Glipin; Glipizida; GlipizideER; Glipizidum; Glix; Gluco-rite; Glucolip; Glucotrol; Glucotrol XL; Glucozide; Glupitel; Glupizide; Glyde; Glydiazinamide; K 4024; Melizide; Mindiab; Minidab; Minidiab; Minodiab; N-{4-[beta-(5-methylpyrazine-2-carboxamido)ethyl]benzenesulphonyl}-n'-cyclohexylurea; Napizide; Ozidia; Sucrazide; Zitrol XR

> <TYPES>
Organic Compound; Amine; Amide; Drug; Hypoglycemic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416102D          

 28 31  0  0  1  0            999 V2000
    3.0413   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0849   -1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -0.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2949   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    0.1805    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3533   -0.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922    1.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    0.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -0.6691    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3454   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -1.9808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -0.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
  7 18  1  1  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 22 11  1  0  0  0  0
 23  2  1  0  0  0  0
 24  3  1  0  0  0  0
 25  4  1  0  0  0  0
  5 26  1  1  0  0  0
 27  6  1  0  0  0  0
  7 28  1  1  0  0  0
M  CHG  2  12   1  20  -1
M  END
> <DATABASE_ID>
T3D2484

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C1(O)NC(=[NH2+])NC23C([H])(O)[C@]4([H])OC([O-])(OC([H])(C12[H])C4(O)CO)[C@@]3([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-19H,1H2,(H3,12,13,14)/q-1/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1

> <INCHI_KEY>
InChIKey=SLBCPBUVHCASIJ-UFHSVNPDSA-O

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.006285769641728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
319.101564535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N3O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11S,13S)-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-3-iminiumyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecan-9-olate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-4.882549844544268

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
319.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.918587269115985

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.521008696340514

> <JCHEM_PKA_STRONGEST_BASIC>
9.908987824678517

> <JCHEM_POLAR_SURFACE_AREA>
192.31999999999996

> <JCHEM_REFRACTIVITY>
86.6136

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,13S)-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-3-iminio-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1⁷,¹¹.0¹,⁶]tetradecan-9-olate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2484

> <NAME>
Tetrodotoxin

> <CAS>
4368-28-9

> <SYNONYMS>
Tectin; Tetrodin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Marine Toxin; Animal Toxin; Natural Compound; Sodium Channel Blocker

$$$$

  Mrv0541 08251414072D          

 39 45  0  0  0  0            999 V2000
    5.3368    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7403   -0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769   -1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861   -1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    3.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602    3.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955    2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054   -0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    4.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -0.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -1.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18 16  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  6  1  0  0  0  0
 21 14  1  0  0  0  0
 22  8  2  0  0  0  0
 22 20  1  0  0  0  0
 23  7  2  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 25  1  0  0  0  0
 27  4  1  0  0  0  0
 27 10  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 11  1  0  0  0  0
 29 14  1  0  0  0  0
 30  9  1  0  0  0  0
 30 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 27  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
 33  5  1  0  0  0  0
 33 12  1  0  0  0  0
 33 17  1  0  0  0  0
 34 24  1  0  0  0  0
 35 26  2  0  0  0  0
 36 29  1  0  0  0  0
 37 13  1  0  0  0  0
 37 30  1  0  0  0  0
 38 20  1  0  0  0  0
 38 26  1  0  0  0  0
 39 29  1  0  0  0  0
 39 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2527

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC(=O)C1=C(C)NC=C1C)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4

> <INCHI_IDENTIFIER>
InChI=1/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3

> <INCHI_KEY>
InChIKey=ISNYUQWBWALXEY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.668514110605145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
538.304287086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H42N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1⁵,⁹.0¹,¹⁴.0²,¹¹.0⁶,¹¹]tricosa-2,21-dien-22-yl}ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.666903892999999

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
538.675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.847455215900084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.023409371006371

> <JCHEM_PKA_STRONGEST_BASIC>
8.606715977911877

> <JCHEM_POLAR_SURFACE_AREA>
104.25000000000001

> <JCHEM_REFRACTIVITY>
148.9009

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1⁵,⁹.0¹,¹⁴.0²,¹¹.0⁶,¹¹]tricosa-2,21-dien-22-yl}ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2527

> <NAME>
Batrachotoxin

> <CAS>
23509-16-2

> <SYNONYMS>
BTX

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 21 22  0  0  0  0            999 V2000
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 10 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D2528

> <DATABASE_NAME>
t3db

> <SMILES>
OC1CCCC2(CCCC(CC=CC#C)N2)C1C=CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+

> <INCHI_KEY>
InChIKey=JBRYWENFVHQBGY-YTEPGLGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.24158570295213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
283.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(but-1-en-3-yn-1-yl)-2-(pent-2-en-4-yn-1-yl)-1-azaspiro[5.5]undecan-8-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.668694500666665

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
283.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.836896104235457

> <JCHEM_PKA_STRONGEST_BASIC>
10.518047537670068

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
89.48670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(but-1-en-3-yn-1-yl)-2-(pent-2-en-4-yn-1-yl)-1-azaspiro[5.5]undecan-8-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2528

> <NAME>
Histrionicotoxin

> <CAS>
34272-51-0

> <SYNONYMS>
HTX

> <TYPES>
Organic Compound; Amine; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 14 16  0  0  0  0            999 V2000
    5.0885   -0.4385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -0.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2530

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=N1)C1CC2CCC1N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2

> <INCHI_KEY>
InChIKey=NLPRAJRHRHZCQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.0612417407603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.076726133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.8435768270000001

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
208.687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53983127735407

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
57.391600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epibatidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2530

> <NAME>
Epibatidine

> <CAS>
140111-52-0

> <SYNONYMS>
(+/-)-epibatidine

> <TYPES>
Organic Compound; Organochloride; Amine; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 19 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2531

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)C=C1CN2CCCC2C(C)(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10-

> <INCHI_KEY>
InChIKey=LWXKAVPXEDNHLL-RAXLEYEMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.514740720196773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-6-(2-methylhexylidene)-octahydroindolizine-7,8-diol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.339986544666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
267.407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.495771952411591

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.096265383520457

> <JCHEM_PKA_STRONGEST_BASIC>
9.59967611506971

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.34670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-6-(2-methylhexylidene)-hexahydroindolizine-7,8-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2531

> <NAME>
Allopumiliotoxin

> <CAS>
73376-38-2

> <SYNONYMS>
Allopumiliotoxin 267a

> <TYPES>
Organic Compound; Amine; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 30 34  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2532

> <DATABASE_NAME>
t3db

> <SMILES>
CC12C(CCC1(O)C1CCC3CC(O)CCC3(C)C1C(O)C2=O)C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3

> <INCHI_KEY>
InChIKey=JGDCRWYOMWSTFC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.721461808418326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.219888756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5,11,17-trihydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8163659516666661

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
416.5073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043869222403902

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.05728043977221

> <JCHEM_PKA_STRONGEST_BASIC>
-1.35695541029656

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
110.59709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arenobufagin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2532

> <NAME>
Arenobufagin

> <CAS>
464-74-4

> <SYNONYMS>
5-[(3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

> <TYPES>
Organic Compound; Ester; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051417092D          

 15 16  0  0  0  0            999 V2000
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2534

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

> <INCHI_KEY>
InChIKey=VTTONGPRPXSUTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.285501626685495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
204.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.2922694904624674

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
204.2682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.218197203699578

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.232412171709068

> <JCHEM_PKA_STRONGEST_BASIC>
9.910793391467232

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
62.423100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bufotenine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2534

> <NAME>
Bufotenin

> <CAS>
487-93-4

> <SYNONYMS>
1H-Indol-5-ol, {3-[2-(dimethylamino)ethyl]-}; 3-(2-(dimethylamino)Ethyl)-1H-indol-5-ol; 3-(2-Dimethylaminoethyl)-5-indolol; 3-(2-Dimethylaminoethyl)indol-5-ol; 3-(beta-Dimethylaminoethyl)-5-hydroxyindole; 3-[2-(Dimethylamino)ethyl]-1H-Indol-5-ol; 3-[2-(Dimethylamino)ethyl]-5-indolol; 3-[2-(Dimethylamino)ethyl]-Indol-5-ol; 3-[2-(Dimethylamino)ethyl]indol-5-ol; 3-[beta-(Dimethylamino)ethyl]-5-hydroxyindole; 5-Hydroxy-N, N-dimethyltryptamine; 5-Hydroxy-N,N-dimethyltryptamine; Bufotenine; Cinobufotenine; Cohoba; Dimethylserotonin; DM5-HT; Indol-5-ol, {3-[2-(dimethylamino)ethyl]-}; Mapine; Mappin; Mappine; N, N-Dimethylserotonin; N,N-Dimethyl-5-hydroxytryptamine; N,N-Dimethylserotonin; {3-[(2-Dimethylamino)ethyl]-5-indolol}; {3-[(beta-Dimethylamino)ethyl]-5-hydroxyindole}

> <TYPES>
Organic Compound; Amine; Frog/Toad Toxin; Metabolite; Animal Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205102D          

 32 37  0  0  0  0            999 V2000
   -1.7893    2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    1.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2535

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C2OC22C3CCC4CC(O)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-8-11-30-20(29)12-15)25(3)10-7-18-19(26(25)23(22)32-26)5-4-16-13-17(28)6-9-24(16,18)2/h8,11-12,16-19,21-23,28H,4-7,9-10,13H2,1-3H3

> <INCHI_KEY>
InChIKey=BNZAGRNEEMGADQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.285213991506424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
442.23553882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H34O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-4-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-5-yl acetate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.807737002333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
442.5446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396316655187

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.12916363501423

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3564015185196947

> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001

> <JCHEM_REFRACTIVITY>
116.7761

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-7,11-dimethyl-6-(2-oxopyran-4-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2535

> <NAME>
Cinobufagin

> <CAS>
470-37-1

> <SYNONYMS>
Cino-bufagin; Cinobufagine

> <TYPES>
Organic Compound; Ether; Ester; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205102D          

 29 34  0  0  0  0            999 V2000
    0.6017    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2536

> <DATABASE_NAME>
t3db

> <SMILES>
CC12CCC3C(CCC4(O)CC(O)CCC34C)C11OC1CC2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3

> <INCHI_KEY>
InChIKey=JMNQTHQLNRILMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.685552358676844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
400.224974134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-6-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.1314676979999994

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
400.5079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.320705208781284

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.223748365409719

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7258844262455755

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
107.82459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
marinobufagenin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2536

> <NAME>
Marinobufagenin

> <CAS>
470-42-8

> <SYNONYMS>
Marcinobufagin; Marinobufagin; Marinobufogenin; MBG

> <TYPES>
Organic Compound; Ether; Ester; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09061400392D          

 21 23  0  0  0  0            999 V2000
    1.6458   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2551

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)OCC1NC(=N)N2CCC(O)(O)C22NC(=N)NC12

> <INCHI_IDENTIFIER>
InChI=1/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)

> <INCHI_KEY>
InChIKey=RPQXVSUAYFXFJA-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.790448467548565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
299.134202067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N7O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)carboximidic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-4.419551075831412

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
299.2865

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.913761168468927

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1139313461998475

> <JCHEM_PKA_STRONGEST_BASIC>
11.556051554665533

> <JCHEM_POLAR_SURFACE_AREA>
180.79999999999998

> <JCHEM_REFRACTIVITY>
99.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{10,10-dihydroxy-2,6-diimino-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl}methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2551

> <NAME>
Saxitoxin

> <CAS>
35523-89-8

> <SYNONYMS>
Gonyaulax catenella poison; Mytilus californianus poison; Saxidomus giganteus poison; Saxitoxin (8ci)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Food Toxin; Marine Toxin; Bacterial Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09101416102D          

  7  7  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2553

> <DATABASE_NAME>
t3db

> <SMILES>
N=C1C=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

> <INCHI_KEY>
InChIKey=NUKYPUAOHBNCPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.664739116572509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
94.053098202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydropyridin-4-imine

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
0.286413164

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
94.1145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.035004622136803

> <JCHEM_PKA_STRONGEST_BASIC>
12.18299202251734

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
40.08839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminopyridine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2553

> <NAME>
4-Aminopyridine

> <CAS>
504-24-5

> <SYNONYMS>
4-Aminopyridine; 4-AP; 4-Pyridinamine; 4-Pyridylamine; Ampyra; Avitrol; Dalfampridine; EL-970; Fampridina; Fampridine; Fampridine-SR; Fampridinum; Fampyra; gamma-Aminopyridine; N07XX07; P-Aminopyridine

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Amine; Drug; Synthetic Compound; Potassium Channel Blocker

$$$$

  Mrv0541 09051414502D          

 14 14  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2554

> <DATABASE_NAME>
t3db

> <SMILES>
NCC(CC(O)=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)

> <INCHI_KEY>
InChIKey=KPYSYYIEGFHWSV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.229547456169364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.05565634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3-(4-chlorophenyl)butanoic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.7824002601230235

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
213.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.88689479330878

> <JCHEM_PKA_STRONGEST_BASIC>
9.792014945506153

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
54.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baclofen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2554

> <NAME>
Baclofen

> <CAS>
1134-47-0

> <SYNONYMS>
(+-)-Baclofen; 4-Amino-3-(4-chlorophenyl)butyric acid; Baclofene; Baclofeno; Baclofenum; Baclon; beta-(4-Chlorophenyl)gaba; beta-(Aminomethyl)-4-chlorobenzenepropanoic acid; beta-(Aminomethyl)-P-chlorohydrocinnamic acid; beta-(P-Chlorophenyl)-gamma-aminobutyric acid; DL-4-Amino-3-P-chlorophenylbutanoic acid; DL-Baclofen; Gablofen; gamma-Amino-beta-(P-chlorophenyl)butyric acid; Kemstro; Lioresal; Lioresal Intrathecal; Nu-Baclofen; Pms-Baclofen

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; GABA Agonist; Muscle Relaxant; Muscle Relaxant, Central; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound; Neuromuscular Agent

$$$$

  Mrv0541 09051414362D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0252

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

> <INCHI_KEY>
InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.685931294003045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
73.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylformamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.6316349046666669

> <ALOGPS_LOGS>
1.00

> <JCHEM_MASS>
73.0938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2635984671629683

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
19.768800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylformamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0252

> <NAME>
N,N-Dimethylformamide

> <CAS>
1968-12-02

> <SYNONYMS>
Dimethyl formamide; Dimethyl-Formamide; Dimethylforamide; Dimethylformamide; Formyldimethylamine; N,N- Dimethyl formamide; N,N- Dimethylformamide; N,N-Dimethyl-Formamide; N-Formyldimethylamine

> <TYPES>
Organic Compound; Solvent; Amine; Amide; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051415502D          

 16 15  0  0  0  0            999 V2000
    0.7123   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6533   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.2210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -2.4295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -1.1822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -1.0263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2557

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3

> <INCHI_KEY>
InChIKey=AUZONCFQVSMFAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.819933413331377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.05093141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2S4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.159758921999999

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
296.539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.23519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disulfiram

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2557

> <NAME>
Disulfiram

> <CAS>
97-77-8

> <SYNONYMS>
1,1'-dithiobis(N,N-diethylthioformamide); Antabus; Antabuse; Antaethyl; Antalcol; Anticol; Antietanol; Bis(diethylthiocarbamoyl) disulfide; Chronol; Disulfuram; Disulphuram; Dupon 4472; Dupont Fungicide 4472; Esperal; N,N,N',N'-tetraethylthiuram disulfide; TATD; TETD; Tetraethylthioperoxydicarbonic Diamide; Tetraethylthiram Disulfide; Tetraethylthiram Disulphide; Tetraethylthiuram; Tetraethylthiuram Disulfide; Tetraethylthiuram Disulphide; Tetraethylthiuram Sulfide; Tetraethylthiuran Disulfide; TTD; Usaf B-33

> <TYPES>
Organic Compound; Amine; Drug; Enzyme Inhibitor; Alcohol Deterrent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414362D          

 10  9  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2558

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.023543063681664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpentanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
144.2114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144389811177235

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valproic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2558

> <NAME>
Valproic acid

> <CAS>
99-66-1

> <SYNONYMS>
2-n-propyl-n-valeric acid; 2-PROPYL-pentanoic acid; 2-Propylpentanoic acid; 2-Propylvaleric acid; 4-heptanecarboxylic acid; Acide valproique; Acido valproico; Acidum valproicum; Convulex; Depacon; Depakene; Depakine; Depakote; Depakote ER; Deprakine; di-n-propylacetic acid; Encorate; Epilim; Epival; Valproate

> <TYPES>
Organic Compound; Drug; Food Toxin; Enzyme Inhibitor; Anticonvulsant; Antimanic Agent; GABA Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415542D          

 11 13  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  8  3  1  0  0  0  0
  7  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2560

> <DATABASE_NAME>
t3db

> <SMILES>
NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2

> <INCHI_KEY>
InChIKey=DKNWSYNQZKUICI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.91749615885253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
151.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
adamantan-1-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.4659475483333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
151.2487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.711877522320835

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
45.535599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amantadine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2560

> <NAME>
Amantadine

> <CAS>
768-94-5

> <SYNONYMS>
1-adamantanamine; 1-adamantylamine; 1-Aminoadamantane; Adamantamine; Adamantanamine; Adamantylamine; Amantadina; Amantadine Base; Amantadine HCL; Amantadine Hydrochloride; Amantadinum; Amantidine; Aminoadamantane; Endantadine; PK-Merz; Symadine; Symmetrel; Tricyclo[3.3.1.1(3,7)]decan-1-amine; Tricyclo[3.3.1.1(3,7)]decan-1-ylamine; Tricyclo[3.3.1.1(3,7)]decane-1-amine; Viregyt; Virosol

> <TYPES>
Organic Compound; Amine; Drug; Analgesic, Non-Narcotic; Antiparkinson Agent; Antiviral Agent; Dopamine Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415122D          

 22 23  0  0  0  0            999 V2000
   -5.3670    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    0.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2561

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)

> <INCHI_KEY>
InChIKey=WHTVZRBIWZFKQO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32389801261856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
319.181525554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26ClN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
3.933881141333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
319.872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.324447273782475

> <JCHEM_POLAR_SURFACE_AREA>
28.160000000000004

> <JCHEM_REFRACTIVITY>
96.42299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2561

> <NAME>
Chloroquine

> <CAS>
54-05-7

> <SYNONYMS>
Aralen; Artrichin; Bemaphate; Capquin; Chloraquine; Chlorochin; Chlorochine; Chloroquina; Chloroquinium; Chloroquinum; Chlorquin; Clorochina; Cloroquina; Malarex; N(4)-(7-chloro-4-Quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine; Nivaquine b; Resochin; Resoquine; Reumachlor; Sanoquin

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antimalarial; Antirheumatic Agent; Amebicide; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413532D          

  6  6  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2562

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

> <INCHI_KEY>
InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.231028779289433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolan-2-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.14955130566666652

> <ALOGPS_LOGS>
0.44

> <JCHEM_MASS>
86.0892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033665932739647

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
20.308100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrolactone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2562

> <NAME>
Gamma-Butyrolactone

> <CAS>
96-48-0

> <SYNONYMS>
1,4-Butanolide; 1,4-Lactone; 1-Oxacyclopentan-2-one; 2,3,4,5-Tetrahydro-2-furanone; 2-Oxolanone; 2-Oxotetrahydrofuran; 4,5-Dihydro-2(3H)-furanone; 4-Butanolide; 4-Deoxytetronate; 4-Deoxytetronic acid; 4-Hydroxy-Butanoate; 4-Hydroxy-Butanoic acid; 4-Hydroxy-Butanoic acid g-lactone; 4-Hydroxybutanoate; 4-Hydroxybutanoic acid; 4-Hydroxybutanoic acid lactone; 4-Hydroxybutyric acid lactone; Butyric acid lactone; Butyrolactone; Dihydro-2(3H)-furanone; dihydrofuran-2(3h)-one; g-Butalactone; g-Butyrolactone; g-Butyryllactone; g-Hydroxybutyric acid lactone; gamma-Butalactone; gamma-Butyrolactone; gamma-Butyryllactone; gamma-Hydroxybutyric acid lactone; GBL; Paint Clean G; Tetrahydro-2-furanone; γ-Butyrolactone

> <TYPES>
Organic Compound; Solvent; Indicator and Reagent; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051415532D          

 23 26  0  0  0  0            999 V2000
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2564

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

> <INCHI_KEY>
InChIKey=JOFWLTCLBGQGBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97784211398782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
342.043901818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12Cl2N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-chlorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.6271971

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
343.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.078355810244943

> <JCHEM_PKA_STRONGEST_BASIC>
4.322260521653215

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
103.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2564

> <NAME>
Triazolam

> <CAS>
28911-01-5

> <SYNONYMS>
Apo-Triazo; Arring; Asasion; Ascomarna; DEA No. 2887; Halcion; Songar; Triazolamum

> <TYPES>
Organic Compound; Organochloride; Drug; Adjuvant, Anesthesia; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415022D          

 20 22  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2565

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=ZGUGWUXLJSTTMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09495416364349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.13471934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.9309555659999997

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
284.419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697678662742

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.95149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2565

> <NAME>
Promazine

> <CAS>
58-40-2

> <SYNONYMS>
10-(3-(Dimethylamino)propyl)phenothiazine; Combelen; Frenil; N,N-dimethyl-3-(10H-phenothiazin-10-yl)-propan-1-amine; N-(3-Dimethylaminopropyl)phenothiazine; N-Dimethylamino-1-methylethyl thiodiphenylamine; Prazine; Promazin; Promazina; Promazinum; Sparine; Talofen

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antipsychotic Agent; Antiemetic; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08251414072D          

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 65 61  1  0  0  0  0
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 26 85  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2566

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(OS(O)(=O)=O)C([H])(O)O[C@@]2([H])C(O)=O)[C@]([H])(OS(O)(=O)=O)[C@@]([H])(CS(O)(=O)=O)[C@]1([H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@@]2([H])O[C@]([H])(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H41NO34S4/c1-4(28)27-7-9(30)8(29)6(2-52-63(43,44)45)53-24(7)56-15-10(31)11(32)25(58-19(15)21(36)37)55-13-5(3-62(40,41)42)14(60-64(46,47)48)26(59-22(13)38)57-16-12(33)17(61-65(49,50)51)23(39)54-18(16)20(34)35/h5-19,22-26,29-33,38-39H,2-3H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,22-,23?,24+,25+,26-/m0/s1

> <INCHI_KEY>
InChIKey=ZFGMDIBRIDKWMY-PASTXAENSA-N

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.3197333748034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1039.039280225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H41NO34S4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2R,3R,4R,5S,6S)-6-carboxy-5-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-6-hydroxy-4-(sulfomethyl)-3-(sulfooxy)oxan-2-yl]oxy}-4,6-dihydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-14.172314116148932

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
1039.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-2.1862887610321566

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6444440692151083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.433168784935675

> <JCHEM_POLAR_SURFACE_AREA>
558.5800000000002

> <JCHEM_REFRACTIVITY>
182.84510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2R,3R,4R,5S,6S)-6-carboxy-5-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-6-hydroxy-4-(sulfomethyl)-3-(sulfooxy)oxan-2-yl]oxy}-4,6-dihydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2566

> <NAME>
Heparin

> <CAS>
9005-49-6

> <SYNONYMS>
alpha-Heparin; Arteven; Bemiparin; Calcilean; Calciparine; Certoparin; Clexane; Clivarine; Dalteparin; Enoxaparin; Eparina; Fraxiparin; Hep-lock; Hepalean; Heparin LEO; Heparin Lock Flush; Heparin sodium; Heparin sulfate; Heparin sulphate; Heparinate; Heparinic acid; Heparinsodiumsalt; Liquaemin; Liquemin; Multiparin; Novoheparin; Panheprin; Thromboliquine

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Anticoagulant; Fibrinolytic Agent; Heparin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09101416102D          

 23 25  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2567

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

> <INCHI_KEY>
InChIKey=PJVWKTKQMONHTI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.976029951360125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
308.3279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.427730728397098

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.559616389561608

> <JCHEM_PKA_STRONGEST_BASIC>
-6.903837402787224

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
86.86009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
warfarin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2567

> <NAME>
Warfarin

> <CAS>
81-81-2

> <SYNONYMS>
(phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarin; (phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine; (S)-4-hydroxy-3-(3-oxo-1-phenylbutyl)-2-benzopyrone; 1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone; 200 Coumarin; 3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin; 3-(Acetonylbenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin; 3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin; 3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin; 4-Hydroxy-3- (3-oxo-1-fenyl-butyl) cumarine; 4-Hydroxy-3- (3-oxo-1-phenyl-butyl)-cumarin; 4-Hydroxy-3-(3-oxo-1-fenyl-butyl) cumarine; 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; 4-Idrossi-3- (3-oxo-)-fenil-butil)-cumarine; 4-Idrossi-3-(3-oxo-)-fenil-butil)-cumarine; 4-Idrossi-3-(3-oxo-1-fenil-butil)-cumarine; 4oh-coumarin deriv.; Arab rat death; Arab rat deth; Athrombin-k; Athrombine-k; Brumolin; Co-rax; Compound 42; Coumadin; Coumafen; Coumafene; Coumaphen; Coumaphene; Coumarins; Coumefene; Cov-R-tox; D-Con; delta-Con; Dethmor; Dethnel; Dicusat e; DL-3-(alpha-acetonylbenzyl)-4-hydroxycoumarin; Eastern states duocide; Fasco fascrat powder; Frass-ratron; Jantoven; Killgerm sewarin p; Kumader; Kumadu; Kumatox; Kypfarin; Latka 42; Lawarin; Liqua-tox; Maag rattentod cum; Mar-frin; Marevan; Martin'S mar-frin; Maveran; Mouse pak; Place-pax; Prothromadin; Rat & mice bait; Rat and mice bait; Rat-a-way; Rat-alpha-way; Rat-b-gon; Rat-beta-gon; Rat-gard; Rat-kill; Rat-mix; Rat-O-cide #2; Rat-O-cide no. 2; Rat-ola; Rat-trol; Ratorex; Ratox; Ratoxin; Ratron; Ratron g; Rats-no-more; Ratten-koederrohr; Rattenstreupulver neu schacht; Rattenstreupulver new schacht; Rattentraenke; Rattunal; RAX; RCR grey squirrel killer concentrate; Ro-deth; Rodafarin; Rodafarin c; Rodex; Rodex blox; Rosex; Rough & ready mouse mix; Rough and ready mouse mix; Sakarat; Sewarin; Solfarin; Sorexa plus; Spray-trol brand roden-trol; Temus w; Tox-hid; Twin light rat away; Vampirinip II; Vampirinip III; Waran; Warfant; Warfarin sodium; Zoocoumarin

> <TYPES>
Organic Compound; Pesticide; Ester; Drug; Food Toxin; Anticoagulant; Coumarin and Indandione Rodenticide; Metabolite; Synthetic Compound; Rodenticide

$$$$

  Mrv0541 09051417112D          

 16 19  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0253

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

> <INCHI_KEY>
InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.858462966797536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pyrene

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.283927480666667

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MASS>
202.2506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.72260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0253

> <NAME>
Pyrene

> <CAS>
129-00-0

> <SYNONYMS>
Benzo[def]phenanthrene; Benzpyrene; beta-Pyrene; {Benzo[def]phenanthrene}

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051414362D          

 11 11  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2571

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)=NC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

> <INCHI_KEY>
InChIKey=RZVAJINKPMORJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.574007706039533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-hydroxyphenyl)ethanimidic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.6348475319999998

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
151.1626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.202882366666241

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.442318049968033

> <JCHEM_PKA_STRONGEST_BASIC>
1.5157711611829527

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
43.657

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-per

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2571

> <NAME>
Acetaminophen

> <CAS>
103-90-2

> <SYNONYMS>
4'-Hydroxyacetanilide; 4-(Acetylamino)phenol; 4-Acetamidophenol; 4-Acetaminophenol; 4-Hydroxyacetanilide; 4-Hydroxyanilid kyseliny octove; A-Per; A.F. Anacin; Abenol; Abensanil; Abrol; Abrolet; Acamol; Accu-Tap; Acenol; Acephen; Acertol; Aceta Elixir; Aceta Tablets; Acetagesic; Acetalgin; Acetaminofen; Acetaminophen Uniserts; Acetaminophene; Acetamol; Acetofen; Actamin; Actamin Extra; Actamin Super; Actifed Plus; Actimol; Actimol Chewable Tablets; Actimol Children'S Suspension; Actimol Infants' Suspension; Actimol Junior Strength Caplets; Actron; Afebrin; Afebryl; Aferadol; Algesidal; Algina; Algomol; Algotropyl; Allay; alpha-Per; Alpiny; Alpinyl; Alvedon; Amadil; Aminofen; Aminofen Max; Anacin-3; Anacin-3 Extra Strength; Anadin dla dzieci; Anaflon; Analter; Anapap; Andox; Anelix; Anexsia; Anexsia 10/660; Anexsia 5/325; Anexsia 7.5/325; Anexsia 7.5/650; Anhiba; Anoquan; Anti-Algos; Antidol; Apacet; Apacet Capsules; Apacet Elixir; Apacet Extra Strength Caplets; Apacet Extra Strength Tablets; Apacet Regular Strength Tablets; Apadon; Apamid; Apamide; APAP; Apitrelal; Apo-Acetaminophen; Arfen; Asetam; Asomal; Aspac; Aspirin Free Anacin Maximum Strength Caplets; Aspirin Free Anacin Maximum Strength Gel Caplets; Aspirin Free Anacin Maximum Strength Tablets; Aspirin-Free Anacin; Aspirin-Free Excedrin Caplets; Asplin; Atasol Caplets; Atasol Drops; Atasol Forte Caplets; Atasol Forte Tablets; Atasol Oral Solution; Atasol Tablets; Atralidon; Babikan; Bacetamol; Bancap; Bancap Hc; Banesin; Bayer Select Allergy-Sinus; Bayer Select Head Cold; Bayer Select Headache Pain; Bayer Select Maximum Strength Headache Pain Relief Formula; Bayer Select Menstrual Multi-Symptom; Bayer Select Sinus Pain Relief; Ben-u-ron; Benmyo; Bickie-mol; Biocetamol; Bucet; Butalbital; Butapap; Cadafen; Calapol; Calmanticold; Calpol; Capital with Codeine; Captin; Causalon; Cefalex; Cetadol; Children'S Acetaminophen Elixir Drops; Children'S Acetaminophen Oral Solution; Children'S Tylenol Chewable; Claradol Codeine; Clixodyne; Co-Gesic; Cod-Acamol Forte; Codabrol; Codalgin; Codapane; Codicet; Codisal; Codisal Forte; Codoliprane; Codral Pain Relief; Cofamol; Conacetol; Contac Cough & Sore Throat Formula; Contra-Schmerz P; Coricidin; Coricidin D; Coricidin Sinus; Cosutone; Croix Blanche; Cuponol; Curadon; Curpol; Custodial; Dafalgan; Dapa X-S; Darocet; Darvocet; Darvocet-N 50; Datril; Datril Extra-Strength; Daygrip; Demilets; Deminofen; Democyl; Demogripal; Desfebre; Dhamol; Dhc Plus; Dial-a-gesic; Dial-alpha-gesic; Dimindol; Dirox; Disprol; Dol-Stop; Dolcor; Dolefin; Dolegrippin; Dolene Ap-65; Dolgesic; Doliprane; Dolko; Dolofugin; Doloreduct; Dolorfug; Dolorol Forte; Dolorstop; Dolotec; Dolprone; Dorocoff; Dresan; Dristan Cold No Drowsiness; Dristancito; Duracetamol; Duradyne Dhc; Durapan; Dymadon; Dymadon Co; Dymadon Forte; Dypap; Ecosetol; Elixodyne; Empracet; Endecon; Enelfa; Eneril; Esgic; Esgic-Plus; Eu-Med; Excedrin; Excedrin Caplets; Excedrin Extra Strength Caplets; Excipain; Exdol; Exdol Strong; Fanalgic; Farmadol; Febranine; Febrectal; Febrectol; Febrex; Febricet; Febridol; Febrilix; Febrin; Febrinol; Febro-Gesic; Febrolin; Femcet; Fendon; Fensum; Fepanil; Feverall; Feverall Junior Strength; Feverall Sprinkle Caps Junior Strength; Fevor; Finimal; Finiweh; Fioricet; Fluparmol; Fortalidon P; Freka-cetamol; Gattaphen T; Gelocatil; Geluprane; Genapap; Genapap Children'S Elixir; Genapap Children'S Tablets; Genapap Extra Strength Caplets; Genapap Extra Strength Tablets; Genapap Regular Strength Tablets; Genebs; Genebs Extra Strength Caplets; Genebs Regular Strength Tablets; Genebs X-Tra; Geralgine-P; Gripin Bebe; Grippostad; Gynospasmine; Hedex; Helon N; Homoolan; Hy-Phen; Hycomine Compound; Hydrocet; Ildamol; Inalgex; Infadrops; Infants' Feverall; Influbene N; Injectapap; Intensin; Janupap; Junior Disprol; Kataprin; Kinder Finimal; Korum; Kratofin simplex; Labamol; Lekadol; Lemgrip; Lemsip; Lestemp; Liquagesic; Liquigesic Co; Liquiprin; Liquiprin Children'S Elixir; Liquiprin Infants Drops; Lonarid; Lonarid Mono; Lorcet-Hd; Lortab; Lupocet; Lyteca; Lyteca Syrup; Magnidol; Malex N; Malgis; Malidens; Maxadol; Medigesic Plus; Medinol Paediatric; Medocodene; Melabon Infantil; Mexalen; Midol Maximum Strength; Midol PM Night Time Formula; Midol Regular Strength; Midol Teen Formula; Migraleve Yellow; Minafen; Minoset; Miralgin; Momentum; Mono Praecimed; Multin; N-(4-Hydroxyphenyl)acetamide; N-Acetyl-4-aminophenol; N-Acetyl-p-aminophenol; Naldegesic; NAPA; Napafen; Napap; Naprinol; Nealgyl; Nebs; Neo-Fepramol; NeoCitran; Neodol; Neodolito; Neopap; Neotrend; Neuridon; New Cortal for Children; NilnOcen; Nina; No-Febril; Nobedon; Nodolex; Noral; Norcet; Norco; O-Acetaminophenol; Ofirmev; Oltyl; Oralgan; Oraphen-PD; Ortensan; Oxycet; Oxycocet; Oxycodone 2.5/Apap 500; Oxycodone 5/Apap 500; p-(Acetylamino)phenol; p-Acetamidophenol; p-Acetaminophenol; p-Acetylaminophenol; p-Hydroxyacetanilide; p-Hydroxyphenolacetamide; Paceco; Pacemo; Pacemol; Pacet; Pacimol; Paedialgon; Paedol; Painex; Paldesic; Pamol; Panacete; Panadeine; Panadeine Co; Panadiene; Panado-Co; Panado-Co Caplets; Panadol; Panadol Extra Strength; Panadol Junior Strength Caplets; Panadol Maximum Strength Caplets; Panadol Maximum Strength Tablets; Panaleve; Panamax; Panasorb; Panasorbe; Panets; Panex; Panodil; Panofen; Pantalgin; Papa-Deine #3; Papa-Deine #4; Para-Suppo; Para-Tabs; Paracemol; Paracenol; Paracet; Paracetamol; Paracetamol AL; Paracetamol Antipanin P; Paracetamol Basics; Paracetamol BC; Paracetamol DC; Paracetamol Dr. Schmidgall; Paracetamol Fecofar; Paracetamol Genericon; Paracetamol Hanseler; Paracetamol Harkley; Paracetamol Heumann; Paracetamol Hexal; Paracetamol Italfarmaco; Paracetamol Nycomed; Paracetamol PB; Paracetamol Raffo; Paracetamol Ratiopharm; Paracetamol Rosch; Paracetamol Saar; Paracetamol SmithKline Beecham; Paracetamol Stada; Paracetamol von ct; Paracetamol Winthrop; Paracetamole; Paracetamolo; Paracetamolum; Paracetanol; Paracetol; Paracin; Paracod; Paracodol; Parador; Paradrops; Parakapton; Parake; Paralen; Paralief; Paralink; Paralyoc; Paramol; Paramolan; Paranox; Parapan; Parasedol; Parasin; Paraspen; Parcetol; Parelan; Parmol; Parogal; Paroma; Pasolind; Pasolind N; PCM Paracetamol Lichtenstein; Pe-Tam; Pediapirin; Pediatrix; Pedric; Percocet; Percocet-5; Percocet-Demi; Percogesic with Codeine; Perdolan Mono; Phenaphen; Phenaphen Caplets; Phenaphen W/Codeine; Phendon; Phenipirin; Phogoglandin; Phrenilin; Phrenilin Forte; Pinex; Piramin; Pirinasol; Plicet; Polmofen; Predimol; Predualito; Prestwick_13; Prodol; Prompt; Prontina; Propacet; Propacet 100; Proval #3; Puernol; Pulmofen; Pyregesic-C; Pyrigesic; Pyrinazine; Pyromed; Quiet World; Redutemp; Reliv; Remedol; Rhinex D-Lay Tablets; Rivalgyl; Robigesic; Robitussin Night Relief; Rockamol Plus; Rounox; Roxicet; Roxicet 5/500; Roxilox; RubieMol; Rubophen; Rupemol; Salzone; Sanicet; Sanicopyrine; Scanol; Scentalgyl; Scherzatabletten Rezeptur 534; Schmerzex; Sedalito; Sedapap; Semolacin; Servigesic; Seskamol; Setakop; Setamol; Setol; Sifenol; Sinaspril; Sine-Off Sinus Medicine Caplets; Sinedol; Sinmol; Sinubid; SK-Apap; Snaplets-FR; Spalt fur die nacht; Spalt N; St Joseph Aspirin-Free; St Joseph Aspirin-Free for Children; St. Joseph Cold Tablets for Children; St. Joseph Fever Reducer; Stanback; Stopain; Sudafed Severe Cold Formula; Sudafed Sinus; Sunetheton; Supac; Supadol mono; Supofen; Suppap; Suppap-120; Suppap-325; Suppap-650; Supramol-M; Synalgos-Dc-A; Tabalgin; Tachiprina; Talacen; Tapanol; Tapanol Extra Strength Caplets; Tapanol Extra Strength Tablets; Tapar; Tavist Allergy/Sinus/Headache; Tazamol; Temlo; Tempanal; Tempra; Tempra Caplets; Tempra Chewable Tablets; Tempra D.S; Tempra Drops; Tempra Syrup; Tencon; Termacet; Termalgin; Termalgine; Termofren; TheraFlu; Tibinide; Tibizide; Tiffy; Tisin; Tisiodrazida; Titralgan; Tizide; Tocris-1706; Toximer P; Tralgon; Treupel mon; Treupel N; Treuphadol; Triad; Triaminic Sore Throat Formula; Triaprin; Tricoton; Tussapap; Tycolet; TYL; Tylenol; Tylenol Allergy Sinus; Tylenol Arthritis Extended Relief; Tylenol Caplets; Tylenol Children'S Chewable Tablets; Tylenol Children'S Elixir; Tylenol Children'S Suspension Liquid; Tylenol Drops; Tylenol Elixir; Tylenol Extra Strength Adult Liquid Pain Reliever; Tylenol Extra Strength Caplets; Tylenol Extra Strength Gelcaps; Tylenol Extra Strength Tablets; Tylenol Gelcaps; Tylenol Infants Drops; Tylenol Infants Suspension Drops; Tylenol Junior Strength Caplets; Tylenol Junior Strength Chewable Tablets; Tylenol Regular Strength Caplets; Tylenol Regular Strength Tablets; Tylenol Tablets; Tylex; Tylex CD; Tylol; Tylox; Tylox-325; Tymol; Ultracet; Upsanol; Utragin; Valadol; Valgesic; Valorin; Valorin Extra; Vanquish; Veralgina; Vermidon; Verpol; Viclor Richet; Vicodin; Vicodin Es; Vicodin Hp; Vips; Viruflu; Vivimed; Volpan; Wygesic; Zatinol; Zolben

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Analgesic, Non-Narcotic; Antipyretic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414452D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2573

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)

> <INCHI_KEY>
InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.93927002757632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
71.037113787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enimidic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-2.0991830697152882

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
71.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6863239755253856

> <JCHEM_PKA_STRONGEST_BASIC>
13.295189482156449

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
30.050199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2573

> <NAME>
Acrylamide

> <CAS>
1979-06-01

> <SYNONYMS>
2-Propenamide; 2-Propeneamide; Acrylagel; Acrylic acid amide; Acrylic amide; Aerofloc 3453; Akrylamid; American cyanamid kpam; American Cyanamid P-250; Amid kyseliny akrylove; Amide propenoate; Amide propenoic acid; Aminogen pa; Amresco Acryl-40; Bio-Gel P 2; BioGel P-100; Cyanamer P 250; Cyanamer P 35; Cytame 5; Dow ET 597; Ethylene carboxamide; Ethylenecarboxamide; Flokonit e; Flygtol GB; Gelamide 250; Himoloc SS 200; K-Pam; Magnafloc R 292; Nacolyte 673; Optimum; Polyacrylamide; Polyacrylamide resin; Polyacrylamide solution; Polyhall 27; Polyhall 402; Polystolon; Polystoron; Porisutoron; Praestol 2800; Prop-2-enamide; Propenamide; Propeneamide; Propenoate; Propenoic acid; Propenoic acid amide; Reten 420; Sanpoly A 520; Solvitose 433; Stipix ad; Stokopol D 2624; Sumirez A 17; Sumirez A 27; Sumitex A 1; Superfloc 84; Superfloc 900; Sursolan P 5; Versicol W 11; Vinyl amide

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Amine; Amide; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416102D          

 20 21  0  0  1  0            999 V2000
    0.0980    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8289    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8125    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.9683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  6  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  1  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  6  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 14 20  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2575

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CN(C)C)CCCC[C@]1(O)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

> <INCHI_KEY>
InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.624003341457712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4498614993333323

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
263.3752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.79521779464169

> <JCHEM_PKA_STRONGEST_BASIC>
9.231111081713522

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
78.2692

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tramadol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2575

> <NAME>
Tramadol

> <CAS>
27203-92-5

> <SYNONYMS>
(+)-Tramadol; (+)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol; ConZip; Durela; Ralivia; Rybix; Ryzolt; Tramal; Tridural; Ultram; Zytram xl

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic; Analgesic, Opioid; Narcotic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415052D          

 26 28  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9173    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790    2.3861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547   -0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2576

> <DATABASE_NAME>
t3db

> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

> <INCHI_KEY>
InChIKey=LNEPOXFFQSENCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.13597106633745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.140134897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23ClFNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6611138006666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
375.864

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.398188334958146

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963255005315197

> <JCHEM_PKA_STRONGEST_BASIC>
8.045287776980366

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
102.59189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloperidol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2576

> <NAME>
Haloperidol

> <CAS>
52-86-8

> <SYNONYMS>
1-(3-P-Fluorobenzoylpropyl)-4-P-chlorophenyl-4-hydroxypiperidine; 4'-Fluoro-4-(4-(P-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone; 4'-Fluoro-4-(4-hydroxy-4-(4'-chlorophenyl)piperidino)butyrophenone; 4-(4-(Para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone; 4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one; Aloperidin; Bioperidolo; Brotopon; Dozic; Duraperidol; Einalon S; Eukystol; gamma-(4-(P-Chlorophenyl)-4-hydroxpiperidino)-P-fluorbutyrophenone; Haldol; Haloperidolum; Halosten; Keselan; Linton; Peluces; Serenace; Sigaperidol

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Ester; Drug; Antipsychotic Agent; Antiemetic; Dopamine Antagonist; Antidyskinetic; Butyrophenone; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416102D          

 18 21  0  0  0  0            999 V2000
   -1.7284    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.8311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7745    3.6849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1295    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    2.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    3.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    1.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    4.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  1  2  0  0  0  0
 15 12  1  0  0  0  0
 16  2  2  0  0  0  0
 16 13  1  0  0  0  0
  8 17  1  6  0  0  0
  9 18  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2577

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12C[C@]([H])(CNC1)C1=CC3=C(C=C21)N=CC=N3

> <INCHI_IDENTIFIER>
InChI=1/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+

> <INCHI_KEY>
InChIKey=JQSHBVHOMNKWFT-DTORHVGONA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.112071612805174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
211.110947431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,12S)-5,8,14-triazatetracyclo[10.3.1.0²,¹¹.0⁴,⁹]hexadeca-2,4(9),5,7,10-pentaene

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.0076279959999996

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
211.2624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.726333010947785

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
61.303

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chantix

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2577

> <NAME>
Varenicline

> <CAS>
249296-44-4

> <SYNONYMS>
Champix; Chantix; CP-526,555; Varenicline tartrate

> <TYPES>
Organic Compound; Amine; Drug; Nicotinic Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241205112D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2578

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)

> <INCHI_KEY>
InChIKey=FVTWJXMFYOXOKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.839475088746548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
77.02769196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4FNO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroacetamide

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.9564446

> <ALOGPS_LOGS>
0.25

> <JCHEM_MASS>
77.0577

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.945622528448368

> <JCHEM_PKA_STRONGEST_BASIC>
-8.95728535737027

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
14.475999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroacetamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2578

> <NAME>
Fluoroacetamide

> <CAS>
640-19-7

> <SYNONYMS>
2-Fluoroacetamide; Amid kyseliny fluoroctove; Baran; Caswell No. 461; Compound 1081; FAA; Fluoracetamide; Fluorakil 100; Fluorkill; Fluoroacetic acid amide; Fluoroakil 100; Flutritex 1; Fussol; Megatox; Monofluoroacetamide; Navron; RCRA waste no. P057; Rcra waste number P057; Rodex; Sjyhcahiktp; WLN: ZV1F; Yanock

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Amide; Synthetic Compound

$$$$

  Mrv0541 02241205392D          

 35 36  0  0  0  0            999 V2000
   17.0836   -4.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7981   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5125   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2270   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9415   -4.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6559   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3704   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0849   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7994   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5138   -5.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2283   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9428   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6572   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3717   -5.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0862   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8007   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5151   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2296   -5.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2296   -6.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9441   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6585   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3730   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0875   -5.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8019   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8019   -4.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5164   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2309   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3171   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1241   -3.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5366   -4.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3436   -4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5985   -5.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0465   -6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2395   -5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9846   -5.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2626

> <DATABASE_NAME>
t3db

> <SMILES>
NCCCNCCCCNCCCNCCCN(O)CCCNC(=O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)21-23-22-32-25-10-2-1-9-24(23)25/h1-2,9-10,22,28-30,32,35H,3-8,11-21,27H2,(H,31,34)

> <INCHI_KEY>
InChIKey=LIURIBSBVUMOJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.12831441501869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
489.379123783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H47N7O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-0.6927943103333338

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
489.6971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
15.927565345752111

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.336645632291205

> <JCHEM_PKA_STRONGEST_BASIC>
11.119129860610135

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
144.75459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(17-amino-1-hydroxy-1,5,9,14-tetraazaheptadecan-1-yl)propyl]-2-(1H-indol-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2626

> <NAME>
alpha-Agatoxin

> <CAS>
128549-96-2

> <SYNONYMS>
a-Agatoxin; Agatoxin 489; α-Agatoxin

> <TYPES>
Organic Compound; Amine; Amide; Spider Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204202D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0255

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.328323802385142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
74.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyethane

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8381653443333331

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
74.1216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.118795385024649

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
22.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0255

> <NAME>
Ethyl ether

> <CAS>
60-29-7

> <SYNONYMS>
1,1'-Oxybisethane; 1,1'-oxydiethane; 1-Ethoxyethane; 3-Oxapentane; Aether; Anaesthetic ether; Anesthesia ether; Diethyl ether; Diethylaether; Ether; Ethoxyethane; Ethyl oxide; Pronarcol; Solvent ether; Sulfuric ether; Sulfuric ether, anesthetic ether

> <TYPES>
Organic Compound; Solvent; Ether; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251414082D          

 84 94  0  0  1  0            999 V2000
    2.5529   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7533    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2422   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2945   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1142   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2904   -2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7207   -2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0708   -0.7239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4687   -3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1483   -0.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2900   -0.4756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6626   -2.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3736   -1.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5491   -1.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8993   -1.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000   -2.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1216   -2.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0635   -1.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1470   -2.2333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6268   -3.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7476   -1.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0380   -1.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6640   -0.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6502   -2.1101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4956   -2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5225   -1.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8950   -3.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8115   -2.0537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5210   -2.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4375   -1.6613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0510   -2.8312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031   -4.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2959   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -0.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3855   -2.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423   -1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   -0.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1739   -1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9219   -2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -0.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0947   -3.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112   -2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572   -0.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -0.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343   -1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5606   -1.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3213   -2.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8638   -1.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -4.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545   -1.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2378   -1.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -1.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508   -1.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6685   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 24  1  2  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  6  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 15  2  0  0  0  0
 27 13  1  1  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 14  1  0  0  0  0
 32 17  1  0  0  0  0
 32 28  1  0  0  0  0
 33 18  1  0  0  0  0
 34 17  1  0  0  0  0
 34 33  1  0  0  0  0
 35 19  1  0  0  0  0
 36 22  1  0  0  0  0
 36 29  1  0  0  0  0
 37 21  1  0  0  0  0
 37 31  1  0  0  0  0
 38 16  1  0  0  0  0
 39 19  1  0  0  0  0
 40 20  1  0  0  0  0
 41 20  1  0  0  0  0
 42 18  1  0  0  0  0
 43 15  1  0  0  0  0
 44 25  1  0  0  0  0
 44 30  1  0  0  0  0
 45 26  1  0  0  0  0
 45 35  1  0  0  0  0
 46  4  1  6  0  0  0
 46 12  1  0  0  0  0
 46 40  1  0  0  0  0
 47  5  1  6  0  0  0
 47 21  1  0  0  0  0
 47 39  1  0  0  0  0
 48  6  1  6  0  0  0
 48 22  1  0  0  0  0
 48 41  1  0  0  0  0
 49  7  1  6  0  0  0
 49 38  1  0  0  0  0
 49 42  1  0  0  0  0
 50 23  2  0  0  0  0
 38 51  1  1  0  0  0
 52 43  2  0  0  0  0
 53 27  1  0  0  0  0
 53 42  1  0  0  0  0
 54 28  1  0  0  0  0
 54 33  1  0  0  0  0
 55 30  1  0  0  0  0
 55 37  1  0  0  0  0
 56 32  1  0  0  0  0
 56 36  1  0  0  0  0
 57 29  1  0  0  0  0
 57 41  1  0  0  0  0
 58 31  1  0  0  0  0
 58 39  1  0  0  0  0
 59 35  1  0  0  0  0
 59 43  1  0  0  0  0
 60 40  1  0  0  0  0
 60 44  1  0  0  0  0
 61 34  1  0  0  0  0
 61 49  1  0  0  0  0
 62 45  1  0  0  0  0
 62 47  1  0  0  0  0
 63 46  1  0  0  0  0
 63 48  1  0  0  0  0
 64  8  1  0  0  0  0
 65  9  1  0  0  0  0
 25 66  1  1  0  0  0
 27 67  1  6  0  0  0
 28 68  1  1  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  1  0  0  0
 32 72  1  6  0  0  0
 33 73  1  1  0  0  0
 34 74  1  6  0  0  0
 35 75  1  1  0  0  0
 36 76  1  6  0  0  0
 37 77  1  6  0  0  0
 38 78  1  6  0  0  0
 39 79  1  1  0  0  0
 40 80  1  1  0  0  0
 41 81  1  1  0  0  0
 42 82  1  1  0  0  0
 44 83  1  1  0  0  0
 45 84  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2645

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C([H])\[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@]([H])(CC(=C)C=O)C[C@]([H])(O)[C@]4(C)O[C@]3([H])C[C@]2([H])O[C@]2([H])C[C@]3(C)O[C@]4(C)CC[C@]5([H])O[C@]6([H])C[C@]7(C)O[C@]8([H])C(C)=CC(=O)O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C[C@@]([H])(C)[C@@]5([H])O[C@@]4([H])C[C@@]3([H])O[C@@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H68O14/c1-24(23-50)13-27-16-38(51)49(7)42(53-27)18-33-34(61-49)17-32-28(54-33)9-8-10-29-36(56-32)22-48(6)41(57-29)20-40-46(4,63-48)12-11-30-44(60-40)25(2)14-31-37(55-30)21-47(5)39(58-31)19-35-45(62-47)26(3)15-43(52)59-35/h8-9,15,23,25,27-42,44-45,51H,1,10-14,16-22H2,2-7H3/b9-8-/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,40+,41-,42-,44-,45-,46-,47+,48+,49+/m1/s1

> <INCHI_KEY>
InChIKey=WTXGTTBOKVQBGS-ZOTXBKINSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
100.06527629031883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
880.460906884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H68O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,31,41,44-hexamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.393613889333331

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
881.0558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.896403465084934

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.83673571927429

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3075952367020696

> <JCHEM_POLAR_SURFACE_AREA>
155.89999999999998

> <JCHEM_REFRACTIVITY>
225.4783999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,31,41,44-hexamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2645

> <NAME>
Brevetoxin

> <CAS>
98112-41-5

> <SYNONYMS>
BREVETOXIN PbTx-1

> <TYPES>
Organic Compound; Aldehyde; Ether; Ester; Marine Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051414372D          

 14 13  0  0  0  0            999 V2000
   -1.2375    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2666

> <DATABASE_NAME>
t3db

> <SMILES>
NCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

> <INCHI_KEY>
InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.02033826681468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
249.016724799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H13NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.190998026971535

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
249.096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.453334585346659

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.690481352011787

> <JCHEM_PKA_STRONGEST_BASIC>
9.910686092584644

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
47.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alendronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2666

> <NAME>
Alendronic acid

> <CAS>
66376-36-1

> <SYNONYMS>
(4-Amino-1-hydroxybutylidene)bisphosphonic acid; Acide Alendronique; Acido Alendronico; Acidum Alendronicum; Alendronate; Alendronate Sodium; Alendronate sodium hydrate; Alenotop; Alned; Arendal; Beenos; Berlex; Binosto; Denfos; Densidron; Dronat; Durost; Fixopan; Forosa; Fosagen; Fosalen; Fosamax; Fosmin; Fostolin; Fosval; Huesobone; Lendrate; Oseolen; Ostemax

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Antiresorptive; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415012D          

 16 16  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737    2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    3.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    3.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    1.6373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    3.0663    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2669

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=XRASPMIURGNCCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.66447720019998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
271.996323708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-3.851108564002269

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
272.0896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4203844443343967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570370453814713

> <JCHEM_PKA_STRONGEST_BASIC>
6.674963447469139

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
52.1577

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zoledronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2669

> <NAME>
Zoledronate

> <CAS>
118072-93-8

> <SYNONYMS>
(1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid; (1-Hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid; Aclasta; Reclast; ZOL; Zoledronic acid; Zometa; Zometa Concentrate

> <TYPES>
Organic Compound; Drug; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Antiresorptive; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414372D          

 73 80  0  0  1  0            999 V2000
    3.4312    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    7.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4918    6.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    6.3735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6509    3.9959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8676    6.0333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4600    7.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9949    3.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9600    6.9544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0350   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8039    7.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2115    5.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1797    7.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4630    4.1411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1479    6.8092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9282    8.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    7.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    6.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    6.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994    5.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    7.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    6.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    4.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    6.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    7.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    4.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    7.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827    3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    7.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    6.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937    4.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    7.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 19  1  1  6  0  0  0
 20  2  1  6  0  0  0
 21  3  1  6  0  0  0
 22 12  2  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 25 22  1  1  0  0  0
 26  7  1  0  0  0  0
 27 14  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 14  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  1  0  0  0  0
 34 15  1  0  0  0  0
 35 17  1  0  0  0  0
 36 19  1  0  0  0  0
 36 28  1  0  0  0  0
 37 20  1  0  0  0  0
 37 29  1  0  0  0  0
 38 21  1  0  0  0  0
 38 30  1  0  0  0  0
 39  4  1  1  0  0  0
 39 10  1  0  0  0  0
 39 23  1  0  0  0  0
 39 27  1  0  0  0  0
 40  5  1  1  0  0  0
 40 25  1  0  0  0  0
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 41 26  1  0  0  0  0
 41 40  1  0  0  0  0
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 29 43  1  1  0  0  0
 30 44  1  1  0  0  0
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 46 32  2  0  0  0  0
 36 47  1  1  0  0  0
 41 48  1  1  0  0  0
 49 18  1  0  0  0  0
 49 32  1  0  0  0  0
 50 19  1  0  0  0  0
 50 34  1  0  0  0  0
 51 20  1  0  0  0  0
 51 33  1  0  0  0  0
 52 21  1  0  0  0  0
 52 35  1  0  0  0  0
 24 53  1  1  0  0  0
 33 53  1  1  0  0  0
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 35 55  1  1  0  0  0
 37 55  1  1  0  0  0
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 21 58  1  1  0  0  0
 23 59  1  1  0  0  0
 24 60  1  6  0  0  0
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 36 71  1  6  0  0  0
 37 72  1  6  0  0  0
 38 73  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2670

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O[C@@]3([H])C[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O3)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.45857975722527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
780.429606756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H64O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.366680672000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
780.9385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98355438761116

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151115824532209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999995

> <JCHEM_REFRACTIVITY>
193.23280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2670

> <NAME>
Digoxin

> <CAS>
20830-75-5

> <SYNONYMS>
12beta-Hydroxydigitoxin; 12β-hydroxydigitoxin; Agoxin; Cardiacin; Cardiogoxin; Cardioxin; Cardoxin; Celoxin; Centoxin; Cogoxin; Davoxin; Digacin; Digazolan; Digitalis glycoside; Digitek; Digocard-G; Digossina; DIGOX; Digoxin Pediatric; Digoxina; Digoxine; Digoxinum; Dilanacin; Dynamos; Eudigox; Homolle'S digitalin; Lanacordin; Lanacrist; Lanadicor; Lanicor; Lanoxicaps; Lanoxin; Lenoxin; Neo-Lanicor; Rougoxin; SK-Digoxin; Vanoxin

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Plant Toxin; Enzyme Inhibitor; Anti-Arrhythmia Agent; Cardiotonic Agent; Metabolite; Natural Compound

$$$$

  Mrv0541 09051415562D          

 23 25  0  0  0  0            999 V2000
    0.4944   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    3.7596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  3  0  0  0  0
 19  8  2  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2673

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=HUNXMJYCHXQEGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.349728493031265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
305.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}phenyl)-N-ethylacetamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.5348796856666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
305.3339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.301717202404723

> <JCHEM_POLAR_SURFACE_AREA>
74.28999999999999

> <JCHEM_REFRACTIVITY>
97.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zaleplon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2673

> <NAME>
Zaleplon

> <CAS>
151319-34-5

> <SYNONYMS>
3'-(3-Cyanopyrazolo(1,5-a)pyrimidin-7-yl)-N-ethylacetanilide; DEA No. 2781; Sonata; Zalaplon

> <TYPES>
Organic Compound; Amine; Nitrile; Amide; Drug; Anticonvulsant; Anxiolytic; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414342D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0257

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

> <INCHI_KEY>
InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.178799784713926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
139.026943031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
139.1088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.035410600454046

> <JCHEM_PKA_STRONGEST_BASIC>
-7.064769564122728

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
35.3636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-nitrophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0257

> <NAME>
4-Nitrophenol

> <CAS>
100-02-7

> <SYNONYMS>
1-Hydroxy-4-nitrobenzene; 4-Hydroxynitrobenzene; Mononitrophenol; Niphen; p-Hydroxynitrobenzene; p-Nitrophenol; para-Hydroxynitrobenzene; para-Nitrophenol; Paranitrophenol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pesticide; Nitrite; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416102D          

 17 15  0  0  1  0            999 V2000
    0.1429   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.0825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1429    0.3300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2860    0.3300    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429    1.1550    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.0984    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9234    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9700    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  6  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  1  0  0  0
M  CHG  5   7  -1   8  -1  11  -1  13  -1  15   4
M  END
> <DATABASE_ID>
T3D2674

> <DATABASE_NAME>
t3db

> <SMILES>
[Pt+4].[O-]C(=O)C([O-])=O.[H][C@@]1([NH-])CCCC[C@@]1([H])[NH-]

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2/t5-,6-;;/m1../s1

> <INCHI_KEY>
InChIKey=DWAFYCQODLXJNR-BNTLRKBRSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
13.080570547165479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.044481331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O4Pt

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(4+) ion (1R,2R)-cyclohexane-1,2-diaminide oxalate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.007973737333333194

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
395.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.985296744458648

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.636999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
platinum(4+) ion (1R,2R)-cyclohexane-1,2-diaminide oxalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2674

> <NAME>
Oxaliplatin

> <CAS>
61825-94-3

> <SYNONYMS>
Eloxatin; L-OHP

> <TYPES>
Organic Compound; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416102D          

 18 19  0  0  0  0            999 V2000
   -1.9932   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -2.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163   -4.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -1.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  2  0  0  0  0
  9  3  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15 12  2  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2679

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=N\N1CC(O)=NC1=O)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-

> <INCHI_KEY>
InChIKey=NXFQHRVNIOXGAQ-OQFOIZHKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.440567715176858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.033819322

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6N4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]-2,5-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.1460508119999998

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
238.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.657722447825023

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.458394073384129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3757642002730206

> <JCHEM_POLAR_SURFACE_AREA>
124.21999999999998

> <JCHEM_REFRACTIVITY>
53.43580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]-5H-imidazol-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2679

> <NAME>
Nitrofurantoin

> <CAS>
67-20-9

> <SYNONYMS>
5-Nitrofurantoin; Furabid; Furadantin; Macrobid; Macrodantin; N-(5-Nitrofurfurylidene)-1-aminohydantoin; Niftran; Siraliden; Urantoin; Urolong

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Infective Agent, Urinary; Anti-Infective Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416102D          

 37 38  0  0  1  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  1  0  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 29 19  2  0  0  0  0
 30 19  1  0  0  0  0
 33  4  1  0  0  0  0
 33 26  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  0  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 16 36  1  1  0  0  0
 17 37  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2680

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(=C([H])[C@@]([H])(O)C[C@@]([H])(O)CC(O)=O)C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)S(C)(=O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=BPRHUIZQVSMCRT-VEUZHWNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.34424117398045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
481.168284538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28FN3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.9229604620000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
481.538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.648204462309938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.000032536169454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840148563112657

> <JCHEM_POLAR_SURFACE_AREA>
140.92000000000002

> <JCHEM_REFRACTIVITY>
121.43829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2680

> <NAME>
Rosuvastatin

> <CAS>
287714-41-4

> <SYNONYMS>
(3R,5S,6e)-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid; (3R,5S,6e)-7-{4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyhept-6-enoic acid; Astende; Cirantan; Cresadex; Crestor; Provisacor; Razel; Rosedex; Rosimol; Rosumed; Rosustatin; Rosuvas; Rosuvast; Rosuvastatin calcium; Rosvel; Rovartal; Simestat; Sinlip; Visacor; Vivacor; ZD-4522

> <TYPES>
Organic Compound; Organofluoride; Amide; Drug; Anticholesteremic Agent; Hydroxymethylglutaryl-CoA Reductase Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413512D          

 19 20  0  0  1  0            999 V2000
    4.7579   -3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289   -3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4925   -3.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1868   -3.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6145   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -4.0987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1600   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462   -3.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -4.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -3.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -5.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731   -5.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -2.9427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0446   -2.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -4.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -4.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  6  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  1  0  0  0
  9 19  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2690

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CCCCC(O)=O)SC[C@]2([H])N=C(O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.882751728085232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.088163078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aR,6S,6aS)-2-hydroxy-1H,3aH,4H,6H,6aH-thieno[3,4-d]imidazol-6-yl]pentanoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.3949622777343877

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
244.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.143063323689655

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4349619501272306

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000260885

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
60.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2690

> <NAME>
Biotin

> <CAS>
58-85-5

> <SYNONYMS>
(+)-Biotin; (+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valerate; (+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid; (3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-valerate; (3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-valeric acid; -(+)-biotin; 1swk; 1swn; 1swr; 5-(2-Oxohexahydro-1H-thieno[3,4-D]imidazol-4-yl)pentanoate; 5-(2-Oxohexahydro-1H-thieno[3,4-D]imidazol-4-yl)pentanoic acid; Appearex; Biodermatin; Bioepiderm; Bios h; Bios II; Biotin Forte; Biotina; Biotine; Biotinum; cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valerate; cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid; cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid; cis-Tetrahydro-2-oxothieno(3,4-D)imidazoline-4-valeric acid; Coenzyme R; D(+)-Biotin; D-(+)-Biotin; D-Biotin; D-Biotin factor S; delta-(+)-Biotin; delta-Biotin; delta-Biotin factor S; Factor S; Factor S (vitamin); Hexahydro-2-oxo-1H-thieno(3,4-D)imidazole-4-pentanoate; Hexahydro-2-oxo-1H-thieno(3,4-D)imidazole-4-pentanoic acid; Hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-D]imidazole-4-pentanoate; Hexahydro-2-oxo-[3aS-(3aa,4b,6aa)]-1H-Thieno[3,4-D]imidazole-4-pentanoic acid; Hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-D]imidazole-4-pentanoate; Hexahydro-2-oxo-[3as-(3alpha,4beta,6alpha)]-1H-Thieno[3,4-D]imidazole-4-pentanoic acid; Lutavit H2; Meribin; Nail-ex; Rovimix H 2; Vitamin B7; Vitamin H; Vitamin-h

> <TYPES>
Organic Compound; Amine; Ether; Drug; Vitamin B Complex; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 09051414372D          

 37 39  0  0  1  0            999 V2000
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7723    1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    2.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    5.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 19  2  2  0  0  0  0
 20  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  1  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 14  1  0  0  0  0
 27  5  1  1  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 22 28  1  6  0  0  0
 25 29  1  1  0  0  0
 30 26  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 23 35  1  6  0  0  0
 24 36  1  6  0  0  0
 25 37  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2692

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCCC(C)(C)O)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59505279119813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.329045274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
4.3507409966666675

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
416.6365

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735944

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2544418727034898

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.53249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcitriol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2692

> <NAME>
Calcitriol

> <CAS>
32222-06-3

> <SYNONYMS>
(1alpha,3beta,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol; (1S,3R,5Z,7e)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol; (3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol; (5Z,7e)-(1S,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol; 1,25 Dihydroxycholecalciferol; 1,25-DHCC; 1,25-Dihydroxycholecalciferol; 1,25-Dihydroxyvitamin D; 1,25-Dihydroxyvitamin D3; 1-alpha,25-Dihydroxyvitamin D3; 1-alpha-25-Dihydroxyvitamin D3; 1a,25-(OH)2D3; 1a,25-Dihydroxycholecalciferol; 1a,25-Dihydroxyvitamin D3; 1alpha,25(OH)2D3; 1alpha,25-Dihydroxycholecalciferol; 1alpha,25-Dihydroxyvitamin D3; 1α,25(OH)2D3; 1α,25-dihydroxycholecalciferol; 1α,25-dihydroxyvitamin D3; 25-Dihydroxycholecalciferol; 5-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexane-1,3-diol; Calcijex; Calcitriol Oral Solution; Calcitriolum; Decostriol; Dihydroxyvitamin D3; Ro 21-5535; Rocaltrol; Silkis; Soltriol; Topitriol; Toptriol; Vectical

> <TYPES>
Organic Compound; Drug; Essential Vitamin; Food Toxin; Antihypocalcemic Agent; Bone Density Conservation Agent; Vitamin; Antihypoparathyroid Agent; Calcium Channel Agonist; Vitamin D; Metabolite; Nutraceutical; Natural Compound; Antithyroid Agent

$$$$

  Mrv0541 09101416102D          

 35 37  0  0  1  0            999 V2000
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7723    1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    2.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 19  1  2  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  6  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  1  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 27  5  1  1  0  0  0
 27 17  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 23 28  1  6  0  0  0
 29 26  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 20 32  1  1  0  0  0
 23 33  1  1  0  0  0
 24 34  1  6  0  0  0
 25 35  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2694

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCCC(C)(C)O)=C1/C[C@@]([H])(O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.76066445076445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
400.334130652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.654346069666669

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
400.6371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9842558878714639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.06059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxyvitamin D3

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2694

> <NAME>
Calcidiol

> <CAS>
19356-17-3

> <SYNONYMS>
(3beta,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol; (3S,5Z,7e)-9,10-Secocholesta-5,7,10-triene-3,25-diol; (3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol; (5Z,7e)-(3S)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol; 25(OH)D3; 25-Hydroxy-cholecalciferol; 25-Hydroxycholecalciferol; 25-Hydroxyvitamin D3; 3-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexanol; 5,6-cis-25-Hydroxyvitamin D3; 9,10-Secocholesta-5,7,10(19)-triene-3b,25-diol; Calcifediol; Calcifediol anhydrous; Calcifediolum; Calderol; Caldiol; De Kai; Dedrogyl; Didrogyl; Hidroferol

> <TYPES>
Organic Compound; Drug; Food Toxin; Antihypocalcemic Agent; Bone Density Conservation Agent; Vitamin; Antihypoparathyroid Agent; Vitamin D; Metabolite; Nutraceutical; Natural Compound; Antithyroid Agent

$$$$

  Mrv0541 09051413522D          

 18 19  0  0  0  0            999 V2000
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
T3D2696

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

> <INCHI_KEY>
InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.09003819938581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
265.111758296

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C12H17N4OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-hydroxyethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-3.831396973138412

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
265.354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.25267442699305

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.587309609632602

> <JCHEM_PKA_STRONGEST_BASIC>
6.237814542896417

> <JCHEM_POLAR_SURFACE_AREA>
72.35000000000001

> <JCHEM_REFRACTIVITY>
82.17669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-amin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2696

> <NAME>
Thiamine

> <CAS>
59-43-8

> <SYNONYMS>
3-(4-AMINO-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium; Aneurin; Antiberiberi factor; Apate drops; Beatine; Bedome; Begiolan; Benerva; Bequin; Berin; Betalin S; Betaxin; Bethiazine; Beuion; Bevitex; Bevitine; Bewon; Biamine; Bithiamin; Biuno; Bivatin; Bivita; Cernevit-12; Clotiamina; Eskapen; Eskaphen; Hybee; Lixa-beta; Metabolin; Slowten; THD; Thiadoxine; Thiamin; Thiaminal; thiamine(1+); thiamine(1+) ion; Thiaminium; Thiamol; Thiavit; Tiamidon; Tiaminal; Trophite; Vetalin S; VIB; Vinothiam; Vitamin B1; Vitaneuron

> <TYPES>
Organic Compound; Amine; Drug; Essential Vitamin; Vitamin B Complex; Food Toxin; Anti-Inflammatory Agent; Vitamin; Metabolite; Nutraceutical; Natural Compound

$$$$

  Mrv0541 09111417022D          

 31 33  0  0  1  0            999 V2000
    1.6500   -3.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  6  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  6  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2697

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.72109432889645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
396.33921603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H44O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
7.050558194333334

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MASS>
396.6484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
128.88969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergocalciferol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2697

> <NAME>
Ergocalciferol

> <CAS>
50-14-6

> <SYNONYMS>
(+)-Vitamin D2; (3beta,5Z,7e,22e)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol; (5E,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-ol; (5Z,7e,22e)-(3S)-9,10-Seco-5,7,10(19),22-ergostatetraen-3-ol; (5Z,7e,22e)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol; 22-Tetraen 3beta 9,10,Secoergosta-5,7,10(19)-ol; 4-Methylene-3-[2-[tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene]ethylidene]-Cyclohexanol; 9,10-Secoergosta-5,7,10(19),22-tetraen-3b-ol; Activated ergosterol; beta-Ol; Buco-D; Calcidol; Calciferol; Calciferon 2; Condacaps; Condocaps; Condol; Crtron; Crystallina; D-Arthin; D-Tracetten; Daral; Davitamon D; Davitin; De-rat concentrate; Decaps; Dee-Osterol; Dee-Ron; Dee-Ronal; Dee-Roual; delta-Arthin; delta-Tracetten; Deltalin; Deratol; Detalup; Diactol; Divit urto; Doral; Drisdol; Ercalciol; Ergocalciferol oil; Ergocalciferolum; Ergorone; Ergosterol activated; Ergosterol irradiated; Ertron; Fortodyl; Geltabs; Hi-Deratol; Infron; Irradiated ergosta-5,7,22-trien-3beta-ol; Metadee; Mina D2; Mulsiferol; Mykostin; Novovitamin-D; Oleovitamin D; Oleovitamin D2; Osteil; Ostelin; Radiostol; Radstein; Radsterin; Rodine C; Shock-ferol; Shock-ferol sterogyl; Sterogyl; Synthetic Vitamin D; Uvesterol D; Uvesterol-D; Vio D; Vio-D; Viostdrol; Viosterol; Viosterol in Oil; Vitamin D2; Vitamina D2; Vitavel-D

> <TYPES>
Organic Compound; Drug; Essential Vitamin; Food Toxin; Antihypocalcemic Agent; Bone Density Conservation Agent; Vitamin; Antihypoparathyroid Agent; Vitamin D; Metabolite; Nutraceutical; Household Toxin; Natural Compound; Antithyroid Agent

$$$$

  Mrv0541 09051413532D          

 27 27  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2699

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CO)=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

> <INCHI_KEY>
InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.530473882907906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
286.229665582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
4.694093173000001

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
286.4516

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.435769749539965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1707943115512176

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-sol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2699

> <NAME>
Vitamin A

> <CAS>
68-26-8

> <SYNONYMS>
(2e,4e,6e,8e)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol; (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraen-1-ol; All-trans-Retinol; all-trans-retinyl alcohol; all-trans-vitamin A alcohol; Alphalin; b-Retinol; beta-Retinol; Chocola a; Retinol; trans-Retinol; Vitamin a; Vitamin A1

> <TYPES>
Organic Compound; Drug; Essential Vitamin; Food Toxin; Vitamin; Selective Serotonin Reuptake Inhibitor; Vitamin A; Metabolite; Nutraceutical; Household Toxin; Natural Compound; Anti-Acne Preparation

$$$$

  Mrv0541 09051414372D          

 33 34  0  0  1  0            999 V2000
    7.1843   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9438   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3189   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9421   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0435   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -6.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7579   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0027   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -5.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6145   -5.7803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6617   -3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8492   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0973   -5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920   -4.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724   -5.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0044   -4.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -6.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -6.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21  3  1  6  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  4  1  6  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 23  1  0  0  0  0
 25  7  1  0  0  0  0
 26 17  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  6  0  0  0
 29 18  1  1  0  0  0
 29 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 21 32  1  1  0  0  0
 22 33  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2700

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

> <INCHI_KEY>
InChIKey=GVJHHUAWPYXKBD-IEOSBIPESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.496089048084606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
430.381080844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H50O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
10.507717260000002

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MASS>
430.7061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.802178125613777

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901775799

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
135.37409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
VitaE

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2700

> <NAME>
Alpha-Tocopherol

> <CAS>
59-02-9

> <SYNONYMS>
(+)-a-Tocopherol; (+)-alpha-Tocopherol; (+)-α-tocopherol; (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol; (2R,4'R,8'R)-a-Tocopherol; (2R,4'R,8'R)-alpha-Tocopherol; (R,R,R)-a-Tocopherol; (R,R,R)-alpha-Tocopherol; (R,R,R)-α-tocopherol; 5,7,8-Trimethyltocol; a-D-Tocopherol; a-Tocopherol; alpha-delta-Tocopherol; alpha-Tocopherol; Amino-Opti-E; Aquasol E; D-alpha-Tocopherol; d-α-tocopherol; delta-alpha-Tocopherol; Denamone; Eprolin; Phytogermin; Phytogermine; RRR-alpha-tocopherol; RRR-alpha-tocopheryl; Vitamin E; Vitamin Ea; α-Tocopherol

> <TYPES>
Organic Compound; Ether; Drug; Food Toxin; Dietary Supplement; Micronutrient; Antioxidant; Vitamin; Metabolite; Nutraceutical; Household Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 09051413522D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2701

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(O)C(CO)=C(CO)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

> <INCHI_KEY>
InChIKey=LXNHXLLTXMVWPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.127676621637526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.9513212983333332

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
169.1778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.533140285427315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397430003835803

> <JCHEM_PKA_STRONGEST_BASIC>
5.584997111043129

> <JCHEM_POLAR_SURFACE_AREA>
73.58000000000001

> <JCHEM_REFRACTIVITY>
44.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2701

> <NAME>
Pyridoxine

> <CAS>
65-23-6

> <SYNONYMS>
2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine; 2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine; 3-Hydroxy-2-Picoline-4,5-dimethanol; 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine; 3-Hydroxy-4,5-dimethylol-alpha-picoline; 5-Hydroxy-6-methyl-3,4-pyridinedimethanol; Adermine; Becilan; Beesix; Benadon; Bonasanit; Gravidox; Hexa-Betalin; Hexobion; Hydoxin; Nestrex; Piridossina; Piridoxina; Pyridoxin; Pyridoxinum; Pyridoxol; Pyridoxolum; Vitamin B6

> <TYPES>
Organic Compound; Drug; Essential Vitamin; Vitamin B Complex; Food Toxin; Anti-Inflammatory Agent; Vitamin; Metabolite; Nutraceutical; Household Toxin; Natural Compound

$$$$

  Mrv0541 09061400062D          

 12 12  0  0  0  0            999 V2000
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241    1.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2702

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCC1CCSS1

> <INCHI_IDENTIFIER>
InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)

> <INCHI_KEY>
InChIKey=AGBQKNBQESQNJD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.713567338765646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.043521072

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,2-dithiolan-3-yl)pentanoic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1137794076666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
206.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523468122735193

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.37140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-thioctic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2702

> <NAME>
(R)-lipoic acid

> <CAS>
62-46-4

> <SYNONYMS>
(+)-alpha-Lipoic acid; (R)-(+)-lipoic acid; (R)-1,2-Dithiolane-3-pentanoic acid; (R)-1,2-dithiolane-3-valeric acid; (R)-6,8-thioctic acid; (R)-Lipoate; (R)-Lipoic acid; 1,2-dithiolane-3-pentanoic acid; 1,2-dithiolane-3-valeric acid; 5-(1,2-dithiolan-3-yl)valeric acid; 5-(dithiolan-3-yl)valeric acid; 5-[3-(1,2-dithiolanyl)]pentanoic acid; 6,8-thioctic acid; 6,8-thiotic acid; 6-thioctic acid; 6-thiotic acid; Acetate-replacing factor; alpha-Lipoic acid; alpha-Liponsaeure; Biletan; Lipoic acid; liponic acid; R-LA; RLA; Thioctansaeure; Thioctic acid; Thioctic acid d-form; Thioctsaeure; Thioktsaeure; α-lipoic acid

> <TYPES>
Organic Compound; Drug; Vitamin B Complex; Plant Toxin; Dietary Supplement; Micronutrient; Antioxidant; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 09101416112D          

 34 36  0  0  1  0            999 V2000
   -0.9747    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798    5.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    8.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    8.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    6.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    7.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    5.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4248    5.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358    7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    7.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3121    5.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6178    6.1430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0658    5.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5018    7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219    7.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388    5.6285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2469    8.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    6.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    6.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 20  3  2  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  6  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  2  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  1  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  1  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 24 28  1  6  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 21 31  1  1  0  0  0
 24 32  1  1  0  0  0
 25 33  1  6  0  0  0
 26 34  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2703

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)CCCC(C)C)=C1/C[C@@]([H])(O)CCC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=QYSXJUFSXHHAJI-YRZJJWOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.948968353630235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
384.33921603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.125460754666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
384.6377

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
123.22449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin D3

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2703

> <NAME>
Cholecalciferol

> <CAS>
67-97-0

> <SYNONYMS>
(+)-vitamin D3; (1S,3Z)-3-[(2e)-2-[(1R,3AR,7as)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol; (3beta,5Z,7e)-9,10-Secocholesta-5,7,10(19)-trien-3-ol; (5Z,7e)-(3S)-9,10-Secocholesta-5,7,10(19)-trien-3-ol; Activated 7-dehydrocholesterol; Calciol; CC; Colecalciferol; delta-D; Micro-D; Oleovitamin D3; Optimal-D; Vigantol; Vitamin D3

> <TYPES>
Organic Compound; Drug; Essential Vitamin; Food Toxin; Antihypocalcemic Agent; Bone Density Conservation Agent; Vitamin; Antihypoparathyroid Agent; Vitamin D; Metabolite; Nutraceutical; Household Toxin; Synthetic Compound; Antithyroid Agent

$$$$

  Mrv0541 09051414372D          

 13 14  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2704

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

> <INCHI_KEY>
InChIKey=MJVAVZPDRWSRRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.636855407485605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
172.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.88986844

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
172.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.936644003276722

> <JCHEM_PKA_STRONGEST_BASIC>
-7.157932075900291

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
50.54030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menadione

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2704

> <NAME>
Menadione

> <CAS>
58-27-5

> <SYNONYMS>
2-Methyl-1,4-naftochinon; 2-Methyl-1,4-naphthalendione; 2-Methyl-1,4-naphthalenedione; 2-Methyl-1,4-naphthochinon; 2-Methyl-1,4-naphthodione; 2-Methyl-1,4-naphthoquinone; 2-Methylnaphthoquinone; 3-Methyl-1,4-naphthoquinone; Aquakay; Aquinone; Hemodal; Juva-K; K-Thrombyl; K-Vitan; Kaergona; Kanone; Kappaxan; Kappaxin; Karcon; Kareon; Kativ-G; Kayklot; Kaykot; Kaynone; Kayquinone; Kipca; Kipca-Oil Soluble; Klottone; Koaxin; Kolklot; Menadion; Menaphthene; Menaphthon; Menaphthone; Menaphtone; Menaquinone; Menaquinone O; Mitenon; Mitenone; MNQ; Panosine; Prokayvit; Synkavite; Synkay; Thyloquinone; Vitamin K0; Vitamin K2; Vitamin K3; Vitamin K3: 1,4-Dihydro-1,4-dioxo-2-methylnaphthalene

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Dietary Supplement; Micronutrient; Vitamin; Antifibrinolytic Agent; Metabolite; Nutraceutical; Synthetic Compound; Supplement

$$$$

  Mrv0541 09101416112D          

 22 22  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    5.0605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    6.4895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2705

> <DATABASE_NAME>
t3db

> <SMILES>
COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+

> <INCHI_KEY>
InChIKey=CJOFXWAVKWHTFT-XSFVSMFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43969539227251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.155512541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.7953195803333326

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
318.3346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.163029545122631

> <JCHEM_POLAR_SURFACE_AREA>
56.84

> <JCHEM_REFRACTIVITY>
79.19710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluvoxamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2705

> <NAME>
Fluvoxamine

> <CAS>
54739-18-3

> <SYNONYMS>
Dumirox; Faverin; Fevarin; Floxyfral; Fluvoxamina; Fluvoxamine maleate; Fluvoxamine-CR; Fluvoxaminum; Luvox; Maveral

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Anti-Anxiety Agent; Antidepressant; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051414502D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2706

> <DATABASE_NAME>
t3db

> <SMILES>
CC(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

> <INCHI_KEY>
InChIKey=KWTSXDURSIMDCE-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.17615923635111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylpropan-2-amine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
135.2062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.7052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adderall

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2706

> <NAME>
Amphetamine

> <CAS>
300-62-9

> <SYNONYMS>
(+/-)-Benzedrine; (+/-)-beta-Phenylisopropylamine; (+/-)-Desoxynorephedrine; 1-Methyl-2-phenylethylamine; 1-Phenyl-2-aminopropane; 1-Phenylpropan-2-amin; 3-Methoxyamphetamine; alpha-Methylbenzeneethaneamine; alpha-Methylphenylethylamine; Amfetamine; Amfetaminum; Amphetamin; Amphetamine Sulfate; beta-Aminopropylbenzene; beta-Phenyl-isopropylamine; beta-Phenylisopropylamin; beta-Phenylisopropylamine; Desoxynorephedrine; Dl-1-Phenyl-2-aminopropane; DL-alpha-Methylphenethylamine; Dl-Amphetamine; Dl-Benzedrine; Fenylo-izopropylaminyl; m-Methoxyamphetamine; Methamphetamine HCL; [1-(3-Methoxyphenyl)-2-propyl]amine; α-methylbenzeneethaneamine; α-methylphenethylamine; β-aminopropylbenzene; β-phenylisopropylamine

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Dopamine Agent; Adrenergic Agent; Amphetamine; Central Nervous System Stimulant; Dopamine Uptake Inhibitor; Sympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204202D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  4   8   1   9  -1  11   1  12  -1
M  END
> <DATABASE_ID>
T3D0261

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3

> <INCHI_KEY>
InChIKey=XTRDKALNCIHHNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.454455506895723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
182.03275669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,3-dinitrobenzene

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.366635584

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
182.1335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
45.748599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0261

> <NAME>
2,6-Dinitrotoluene

> <CAS>
606-20-2

> <SYNONYMS>
1,3-Dinitro 2-methyl benzene; 1-Methyl-2,6-dinitrobenzene; 2,4-/2,6-Dinitrotoluene mixture; 2,6-dinitromethylbenzene; 2,6-DNT; 2-Methyl-1,3-dinitro-benzene; 2-methyl-1,3-dinitrobenzene; DNT

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Explosive Agent; Nitrite; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414502D          

 11 10  0  0  0  0            999 V2000
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2708

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(Cl)=C(\[H])C(O)(CC)C#C

> <INCHI_IDENTIFIER>
InChI=1/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+

> <INCHI_KEY>
InChIKey=ZEHYJZXQEQOSON-AATRIKPKNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.764712615926422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.034192617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.620819461

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
144.599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.877910831568652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7270018022718725

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethchlorvynol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2708

> <NAME>
Ethchlorvynol

> <CAS>
113-18-8

> <SYNONYMS>
1-chloro-3-ethyl-1-penten-4-yn-3-ol; 1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol; 3-(beta-chlorovinyl)-1-pentyn-3-ol; 3-(β-chlorovinyl)-1-pentyn-3-ol; Aethyl-chlorvynol; Arvynol; Etchlorvinolo; Ethchlorovynol; Ethchlorvinol; Ethchlorvinyl; Ethclorvynol; Ethochlorvynol; Ethychlorvynol; ethyl β-chlorovinyl ethynyl carbinol; Nostel; Placidyl; Roeridorm; Serenesil; β-chlorovinyl ethyl ethynyl carbinol

> <TYPES>
Organic Compound; Organochloride; Drug; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414502D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2709

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3

> <INCHI_KEY>
InChIKey=DHHVAGZRUROJKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.841839649617267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-amine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.0848271499999997

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
149.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.248513745149388

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.3434

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phentermine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2709

> <NAME>
Phentermine

> <CAS>
122-09-8

> <SYNONYMS>
(alpha,alpha)-Dimethylphenethylamine; Adipex-P; alpha,alpha-Dimethylphenethylamine; Duromine; Fastin; Fentermina; Ionamin; Obenix; Obestin-30; Phentercot; Phenterminum; Phentride; Pro-Fast; Suprenza; Teramine; Zantryl

> <TYPES>
Organic Compound; Amine; Drug; Central Nervous System Agent; Adrenergic Agent; Central Nervous System Stimulant; Sympathomimetic; Anorexigenic Agent; Appetite Depressant; Stimulant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414502D          

 22 24  0  0  0  0            999 V2000
    1.5588    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    2.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.9190    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -3.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -0.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -2.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -1.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -1.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2711

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

> <INCHI_KEY>
InChIKey=RFHAOTPXVQNOHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.541565521090206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.104065446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12F2N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.5609582823333339

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
306.2708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.707208218459204

> <JCHEM_PKA_STRONGEST_BASIC>
2.5632356471568034

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
97.19950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2711

> <NAME>
Fluconazole

> <CAS>
86386-73-4

> <SYNONYMS>
2,4-Difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol; 2-(2,4-DIFLUOROPHENYL)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol; Biozole; Diflucan; Elazor; Flucazol; Fluconazol; Fluconazolum; Flucostat; Flunizol; Monicure; Pritenzol; Trican; Triflucan

> <TYPES>
Organic Compound; Amine; Organofluoride; Drug; Antifungal Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414352D          

 14 15  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2712

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

> <INCHI_KEY>
InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.95950873730413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
194.080375584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.5456455916666669

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
194.1906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9241843687844741

> <JCHEM_POLAR_SURFACE_AREA>
58.440000000000005

> <JCHEM_REFRACTIVITY>
49.8312

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caffeine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2712

> <NAME>
Caffeine

> <CAS>
58-08-2

> <SYNONYMS>
1,3,7-Trimethyl-2,6-dioxopurine; 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione; 1,3,7-trimethylpurine-2,6-dione; 1,3,7-Trimethylxanthine; 1-Methyl-Theobromine; 1-methyltheobromine; 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion; 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; 7-Methyl Theophylline; 7-methyltheophylline; Anhydrous caffeine; Anhydrous caffeine (JP15); Cafcit; Cafeína; Caféine; Caffedrine; Coffein; Dexitac; Durvitan; Enerjets; Guaranine; Hycomine; Koffein; Lanorinal; Mateína; Methyltheobromide; Methyltheobromine; Methylxanthine theophylline; Monohydrate Caffeine; No-Doz; Pep-Back; Quick Pep; Teina; Thein; Theine; Vivarin; Wake-Up

> <TYPES>
Organic Compound; Amide; Drug; Food Toxin; Central Nervous System Stimulant; Anorexigenic Agent; Appetite Depressant; Phosphodiesterase Inhibitor; Metabolite; Household Toxin; Natural Compound; Purinergic P1 Receptor Antagonist

$$$$

  Mrv0541 09101416112D          

 50 55  0  0  1  0            999 V2000
    8.4782   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4444   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -2.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -1.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0542   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -0.6713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6301   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.1426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3576   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7011   -0.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3990   -0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -0.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4643   -1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -0.2837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -1.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    0.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -3.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -2.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -1.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 24 15  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  2  0  0  0  0
 27 13  1  0  0  0  0
 28 22  1  0  0  0  0
 29 21  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 17  1  0  0  0  0
 28 33  1  1  0  0  0
 34 23  1  0  0  0  0
 34 29  1  0  0  0  0
 35 10  1  0  0  0  0
 35 16  1  0  0  0  0
 35 24  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  2  0  0  0  0
 38  1  1  0  0  0  0
 38 19  1  0  0  0  0
 39  2  1  0  0  0  0
 39 25  1  0  0  0  0
 40  3  1  0  0  0  0
 40 26  1  0  0  0  0
 41  4  1  0  0  0  0
 41 30  1  0  0  0  0
 42  5  1  0  0  0  0
 31 42  1  6  0  0  0
 43  6  1  0  0  0  0
 43 33  1  0  0  0  0
 27 44  1  1  0  0  0
 44 32  1  0  0  0  0
 18 45  1  6  0  0  0
 22 46  1  6  0  0  0
 24 47  1  1  0  0  0
 27 48  1  6  0  0  0
 28 49  1  6  0  0  0
 31 50  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2713

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@@]3([H])C[C@]1([H])[C@]([H])(C(=O)OC)[C@@]([H])(OC)[C@@]([H])(C2)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1

> <INCHI_KEY>
InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.81203451486172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
608.273380888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H40N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.531495942666668

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
608.6787

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.290112706694284

> <JCHEM_PKA_STRONGEST_BASIC>
7.559517906091004

> <JCHEM_POLAR_SURFACE_AREA>
117.78000000000003

> <JCHEM_REFRACTIVITY>
161.4185

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reserpine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2713

> <NAME>
Reserpine

> <CAS>
50-55-5

> <SYNONYMS>
(-)-Reserpine; (3beta,16beta,17alpha,18beta,20alpha)-11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester; (−)-reserpine; 3,4,5-trimethoxybenzoyl methyl reserpate; Apoplon; Hiserpia; Novoreserpine; Reserfia; Reserpin; Serpalan; Serpanray; Serpasil

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Adrenergic Uptake Inhibitor; Antipsychotic Agent; Antihypertensive Agent; Peripheral Adrenergic Inhibitor; Metabolite; Natural Compound; Adrenergic Antagonist

$$$$

  Mrv0541 08251414082D          

 24 26  0  0  0  0            999 V2000
    4.5063   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    0.9937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -5.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  3  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2715

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3

> <INCHI_KEY>
InChIKey=WSEQXVZVJXJVFP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20758296963201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.163791509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21FN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
324.3919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.260000000000005

> <JCHEM_REFRACTIVITY>
94.02019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
recital

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2715

> <NAME>
Citalopram

> <CAS>
59729-33-8

> <SYNONYMS>
Akarin; Bonitrile; Celapram; Celexa; Ciazil; Cilift; Cipram; Cipramil; Ciprapine; Citabax; Citadur; Citalec; Citalopram hydrobromide; Citol; Citopam; Citox; Citrol; Dalsan; Elopram; Humorup; Nitalapram; Oropram; Pramcit; Recital; Seropram; Talam; Talohexal; Temperax; Vodelax; Zentius; Zetalo

> <TYPES>
Organic Compound; Amine; Nitrile; Organofluoride; Ether; Drug; Food Toxin; Antidepressant; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051414522D          

 21 23  0  0  0  0            999 V2000
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2719

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3

> <INCHI_KEY>
InChIKey=SEQDDYPDSLOBDC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.085369005934584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.066555377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-hydroxy-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.7873468803333337

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
300.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.676492661664243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.399322477786399

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
81.0103

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2719

> <NAME>
Temazepam

> <CAS>
846-50-4

> <SYNONYMS>
Euhypnos; Hydroxydiazepam; Methyloxazepam; N-Methyloxazepam; Norkotral; Normison; Nortem; Oxydiazepam; Remestan; Restoril; Temaze; Temtabs

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Adjuvant, Anesthesia; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414532D          

 15 15  0  0  0  0            999 V2000
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2721

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1(CC)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.13939408138429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(butan-2-yl)-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
2.1836841903333335

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
212.2456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.260140532415738

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5262543467629062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.059002948557565

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
54.045300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butisol sodium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2721

> <NAME>
Butabarbital

> <CAS>
125-40-6

> <SYNONYMS>
5-Ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-(1-methylpropyl)barbituric acid; 5-Sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Sec-butyl-5-ethylbarbituric acid; 5-Sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione; Butabarbitone; Butalan; Butisol; Butrate; Sarisol No. 2; Secbubarbital; Secbutabarbital; Secbutobarbital; Secbutobarbitone; Sodium Butabarbital

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Anxiety Agent; Hypnotic and Sedative; Barbiturate; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 26 28  0  0  0  0            999 V2000
    7.7525   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  2  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  2  0  0  0  0
 24 18  2  0  0  0  0
 25  6  1  0  0  0  0
 25  9  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2722

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89983298940338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
426.981272881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13Cl4N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.838766547333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MASS>
429.127

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.738241434816746

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.94699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2722

> <NAME>
Oxiconazole

> <CAS>
64211-46-7

> <SYNONYMS>
Oxiconazol; Oxiconazole Nitrate; Oxiconazolum; Oxistat; Oxizole

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414532D          

 29 32  0  0  1  0            999 V2000
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  2  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  1  0  0  0
 22 15  1  4  0  0  0
 22 21  2  0  0  0  0
 23  2  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 11  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 26 21  1  0  0  0  0
 14 27  1  6  0  0  0
 28 15  1  0  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2726

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(CC)(CO)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CN(C)C4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1

> <INCHI_KEY>
InChIKey=KPJZHOPZRAFDTN-NQUBZZJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.680975799048895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
353.210327123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-(1-hydroxybutan-2-yl)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
0.16336937027392961

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
353.458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.097879823034788

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2722855263827255

> <JCHEM_PKA_STRONGEST_BASIC>
8.166102127767545

> <JCHEM_POLAR_SURFACE_AREA>
60.99000000000001

> <JCHEM_REFRACTIVITY>
104.99429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-(1-hydroxybutan-2-yl)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2726

> <NAME>
Methysergide

> <CAS>
361-37-5

> <SYNONYMS>
(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8beta-carboxamide; (+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide; 1-Methyl-D-lysergic acid butanolamide; 1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide; 1-Methyllysergic acid butanolamide; 1-Methylmethylergonovine; 9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide; Deseril; Desernil; Methyllysergic acid butanolamide; Methysergid; Methysergidum; Metisergida; Metisergide; Metisergido; N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide; N-(alpha-(Hydroxymethyl)propyl)-1-methyl-dextro-lysergamide; Sansert

> <TYPES>
Organic Compound; Amine; Amide; Drug; Sympatholytic; Vasoconstrictor Agent; Serotonin Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 36 39  0  0  1  0            999 V2000
   10.2865    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875   -4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7028   -3.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1006   -3.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4299   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9290   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1444   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -2.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5313   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155   -2.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9290   -2.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155   -1.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1444   -2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -1.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4140   -2.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -2.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010   -1.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576   -2.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721   -3.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721   -1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5721   -2.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442   -2.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155   -0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  2  0  0  0  0
 23 15  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 19 25  1  1  0  0  0
 27  6  1  4  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29 12  1  0  0  0  0
 30 11  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31 13  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  1  0  0  0  0
 19 34  1  6  0  0  0
 21 35  1  6  0  0  0
 23 36  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2727

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CN(CC=C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(=O)N(CCCN(C)C)C(O)=NCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1

> <INCHI_KEY>
InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.55923555827202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
451.294725453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H37N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3-(dimethylamino)propyl](ethyl-C-hydroxycarbonimidoyl)amino}[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]methanone

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
0.49511350363516043

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
451.6043

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.05882832493831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.333770019955869

> <JCHEM_PKA_STRONGEST_BASIC>
9.327111715747074

> <JCHEM_POLAR_SURFACE_AREA>
75.17

> <JCHEM_REFRACTIVITY>
134.0246

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galastop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2727

> <NAME>
Cabergoline

> <CAS>
81409-90-7

> <SYNONYMS>
(8beta)-N-[3-(dimethylamino)Propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide; (8R)-6-Allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide; 1-((6-Allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea; 1-Ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea; 1-[(6-Allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea; Cabaser; Cabergolina; Cabergolinum; Dostinex

> <TYPES>
Organic Compound; Amine; Amide; Drug; Antineoplastic Agent; Antiparkinson Agent; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414542D          

 19 21  0  0  0  0            999 V2000
    4.4860    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2728

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC(C(O)=N1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

> <INCHI_KEY>
InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.770378558521294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
252.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenyl-4H-imidazole-2,5-diol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.401325312

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
252.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.36949636713316

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.324314686227359

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9548912387938787

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
71.2257

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenytoin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2728

> <NAME>
Phenytoin

> <CAS>
57-41-0

> <SYNONYMS>
5,5-Diphenyl-imidazolidine-2,4-dione; 5,5-Diphenylhydantoin; 5,5-diphenylimidazolidine-2,4-dione; 5,5-diphenyltetrahydro-1H-2,4-imidazoledione	; 5,5-Diphenyltetrahydro-1H-2,4-imidazoledione; 5,5-Dwufenylohydantoina; Dihydantoin; DILANTIN; Dilantin-125; Diphenylan Sodium; Diphenylhydantoin; Diphenylhydatanoin; Epanutin; Eptoin; Fenitoina; PHENTYTOIN; Phenytek; Phenytoin Sodium; Phenytoine; Phenytoinum

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Synthetic Compound; Voltage-Gated Sodium Channel Blocker

$$$$

  Mrv0541 09051414482D          

 25 27  0  0  1  0            999 V2000
    4.9912    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8785    1.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0535    1.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1842    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6342   -1.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    0.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    2.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    1.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  6  0  0  0
 12  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  2  0  0  0  0
 22 17  1  0  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2733

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1

> <INCHI_KEY>
InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13268395053616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
339.098787343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21NO8S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-6-yl]methyl sulfamate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.12695973433333307

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
339.362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.087057933607165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.723039569510656

> <JCHEM_POLAR_SURFACE_AREA>
115.54000000000002

> <JCHEM_REFRACTIVITY>
72.30200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topiramate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2733

> <NAME>
Topiramate

> <CAS>
97240-79-4

> <SYNONYMS>
2,3:4,5-Bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate; 2,3:4,5-Di-O-isopropylidene-beta-D-fructopyranose sulfamate; Epitomax; McN-4853; QUDEXY; RWJ-17021; Tipiramate; Tipiramato; Topamax; Topamax Sprinkle; Topiramato; Topiramatum; Topiramic acid; Topomax; TPM; Trokendi XR

> <TYPES>
Organic Compound; Drug; Food Toxin; Anticonvulsant; Anti-Obesity Agent; Neuroprotective Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414542D          

 17 17  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  4  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2735

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CC(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)

> <INCHI_KEY>
InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.665908362532168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-N-(2,6-dimethylphenyl)ethanimidic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
0.9182416065849621

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
234.3373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3934705115241313

> <JCHEM_PKA_STRONGEST_BASIC>
8.604120258748662

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
74.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anbesol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2735

> <NAME>
Lidocaine

> <CAS>
137-58-6

> <SYNONYMS>
2-(Diethylamino)-2',6'-acetoxylidide; 2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide; After Burn Double Strength Gel; After Burn Double Strength Spray; After Burn Gel; After Burn Spray; Akten; alpha-diethylamino-2,6-dimethylacetanilide; Alphacaine; Anestacon; Anestacon Jelly; DermaFlex; Dilocaine; Esracaine; L-Caine; Laryng-O-Jet; Lidoderm; Lidoject-1; Lidoject-2; Lignocaine; Norwood Sunburn Spray; Solarcaine; Xylocaine; Xylocaine-MPF; Xylocard; Zilactin-L; Zingo; α-diethylamino-2,6-dimethylacetanilide

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Arrhythmia Agent; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound; Voltage-Gated Sodium Channel Blocker

$$$$

  Mrv0541 02241204202D          

 21 20  0  0  0  0            999 V2000
    4.1474    0.4420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9575    0.2861    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4976    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -3.1440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4681   -3.2999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1179   -3.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.8889    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9691   -2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6464   -0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  8   1  -1   2   1   9   1  10  -1  14   1  15  -1  19   1  20  -1
M  END
> <DATABASE_ID>
T3D0265

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

> <INCHI_KEY>
InChIKey=TZRXHJWUDPFEEY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
22.46856229170519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
316.01387174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8N4O12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.961219707333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
316.1366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4611010401660485

> <JCHEM_POLAR_SURFACE_AREA>
220.19999999999996

> <JCHEM_REFRACTIVITY>
58.50370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentaerythritol tetranitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0265

> <NAME>
Pentaerythritol tetranitrate

> <CAS>
1978-11-05

> <SYNONYMS>
1,3-Dinitrato-2,2-bis(nitratomethyl)propane; 1-3 Propanediol,2,2-bis(nitroxy)methyl-dinitrate ester; 2,2-Bis((nitrooxy)methyl)-1,3-propanediol dinitrate; 2,2-Bis((nitrooxy)methyl)-1,3-propanediol dinitrate (ester); 2,2-Bis((nitrooxy)methyl)-1,3-propanediol dinitrate ester; 2,2-Bis(Hydroxymethyl)-1,3-propanediol tetranitrate; 2,2-Bisdihydroxymethyl-1,3-propanediol tetranitrate; 2,2-Bis[(nitrooxy)methyl]-1,3-propanediol dinitrate (ester); 3-(Nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate; Angicap; Angitet; Antora; Arcotrate; Baritrate; Cardiacap; CHOT; Corpent; Delt rate-20; Deltrate 20; Deltrate-20; Dilcoran; Dilcoran 80; Dilcoran-80; Dipentrate; Duotrate; El petn; Erinit; Erynitum; Extex; Hasethrol; Kaytrate; Lentrat; Lowetrate; LX 16 (explosive); Martrate 45; Martrate-45; Metranil; Mikardol; Miltrate; Mixture name; Mycardol; Myotrate 10; Neo-corovas; Neopentanetetrayl nitrate; Nexol-e; Nicochloran; Niperyt; Niperyth; Nirason; Nitrin; Nitrinal; Nitrine; Nitrinol; Nitro-riletten; Nitrodex; Nitrolong; Nitropent; Nitropenta; Nitropenta 7W; Nitropentaerythrite; Nitropentaerythritol; Nitropenton; Nitrotalans; Omnitox; Ovadziak; P.E.T.N.; Pen-tetra; Pencard; PENT; Penta; Pentaerithrityl tetranitrate; Pentaerythrite tetranitrate; Pentaerythritol nitrate; Pentaerythritol tetran; Pentaerythritol tetranitrate with D-lactose monohydrate; Pentaerythritol tetranitrate, diluted; Pentaerythritol tetranitric acid; Pentaerythrityl tetranitrate; Pentaerythritylium tetranitricum; Pentafilin; Pentafin; Pentalog; Pentanitrine; Pentanitrol; Pentanitrolum; Pentarit; Pentestan-80; Pentetrate unicelles; Penthrit; Penthrite; Pentitrate; Pentral 80; Pentran; Pentrate; Pentrinat; Pentriol; Pentrite; Pentritol; Pentritol tempules; Pentryate; Pentryate 80; Pergitral; Peridex; Peridex-la; Peritrate; Perityl; PET; PETN; Petn, NF; Prevangor; Quintrate; Rythritol; Subicard; Tanipent; TEN; Tentrate-20; Terpate; Tetranitrate, pentaerythritol; Tetranitropentaerythritol; Tetrasule; Tetrate; Tranite d-lay; Vanguard brand of pentaerythritol tetranitrate; Vasitol; Vaso-80; Vaso-80 unicelies; Vaso-80 Unicelles; Vasodiatol; Vasolat

> <TYPES>
Organic Compound; Explosive Agent; Nitrate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414472D          

 20 21  0  0  0  0            999 V2000
   -3.1278    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    2.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    2.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    1.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2736

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

> <INCHI_KEY>
InChIKey=PNVNVHUZROJLTJ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37601834901365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.204179113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.7385227043333327

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
277.4018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420211448909786

> <JCHEM_PKA_STRONGEST_BASIC>
8.907956538395576

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
83.02420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
venlafaxine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2736

> <NAME>
Venlafaxine

> <CAS>
93413-69-5

> <SYNONYMS>
Efectin; Efexor; Effexor; Effexor XR; Elafax; Trevilor; Venlafaxin; Venlafaxina; Venlafaxinum; Venlafexine

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Analgesic; Antidepressant; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09101416112D          

 20 21  0  0  1  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 17 19  1  6  0  0  0
 17 20  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2737

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](CCNC)(OC1=CC=CC=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.74682095696778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.8087924510000004

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
255.3547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.803139237207063

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
79.43500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atomoxetine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2737

> <NAME>
Atomoxetine

> <CAS>
82248-59-7

> <SYNONYMS>
(-)-Tomoxetine; Attentin; Strattera; Tomoxetin; Tomoxetina; Tomoxetine; Tomoxetinum

> <TYPES>
Organic Compound; Amine; Ether; Drug; Central Nervous System Agent; Adrenergic Uptake Inhibitor; Antidepressant; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09101416112D          

 25 29  0  0  1  0            999 V2000
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 13 20  1  6  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  1  0  0  0
 11 23  1  6  0  0  0
 13 24  1  1  0  0  0
 16 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2740

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.005685392898705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
285.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005768

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
285.3377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78310964250598

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.255609777844809

> <JCHEM_PKA_STRONGEST_BASIC>
9.121584985349962

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
80.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morph

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2740

> <NAME>
Morphine

> <CAS>
57-27-2

> <SYNONYMS>
(-)-Morphine; (5alpha,6alpha)-17-Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol; (5alpha,6alpha)-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol; (5R,6S,9R,13S,14R)-4,5-Epoxy-N-methyl-7-morphinen-3,6-diol; (7R,7AS,12bs)-3-methyl-2,3,4,4a,7,7a-hexahydro-1H-4,12-methano[1]benzofuro[3,2-e]isoquinoline-7,9-diol; (−)-morphine; Avinza; D-(-)-Morphine; Duramorph; Kadian; Kapanol; Morfina; Morphia; Morphin; Morphina; Morphine Sulfate; Morphinum; Morphium; MS Contin; MSIR; Oramorph; Roxanol

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic; Analgesic, Opioid; Narcotic; Opiate Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 21 22  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  1  0  0  0
 18 16  1  4  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2741

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CCCCN1CCC)C(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/s2

> <INCHI_KEY>
InChIKey=ZKMNUMMKYBVTFN-GGYSOQFKNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83197394297672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
274.204513464

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboximidic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.1143108860964075

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
274.4011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1820964478726825

> <JCHEM_PKA_STRONGEST_BASIC>
8.623916991773847

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
86.34740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ropivacaine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2741

> <NAME>
Ropivacaine

> <CAS>
84057-95-4

> <SYNONYMS>
(S)-(−)-1-propyl-2',6'-pipecoloxylidide; (S)-ropivacaine; L-N-n-propylpipecolic acid-2,6-xylidide; Naropin; Ropivacaina; Ropivacainum; S-Ropivacaine

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414562D          

 21 22  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  4  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2742

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN1CCCCC1C(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)

> <INCHI_KEY>
InChIKey=LEBVLXFERQHONN-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92731586444558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.545298241820405

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
288.4277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.215677534983244

> <JCHEM_PKA_STRONGEST_BASIC>
8.804115343646345

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
90.9484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bupivacaine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2742

> <NAME>
Bupivacaine

> <CAS>
2180-92-9

> <SYNONYMS>
(+-)-Bupivacaine; (RS)-bupivacaine; 1-Butyl-2',6'-pipecoloxylidide; 1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide; Bloqueina; Bupivacaina; Bupivacaine HCL; Bupivacaine HCL KIT; Bupivacainum; Bupivan; Carbostesin; CBupivacaine; dl-1-Butyl-2',6'-pipecoloxylidide; DL-Bupivacaine; DUR-843; EXPAREL; LAC-43; Marcain; Marcaina; Marcaine; Racemic bupivacaine; Sensorcaine; Sensorcaine-MPF; Vivacaine

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 27 30  0  0  1  0            999 V2000
    5.9360    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    4.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    2.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    4.3266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7830    2.8959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1117    3.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    3.7013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    3.7801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2936    3.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    6.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    3.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117    3.0235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644    6.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    4.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    5.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    4.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    2.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    4.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  6  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 15 23  1  1  0  0  0
 24  4  1  0  0  0  0
 24 14  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  1  0  0  0
 13 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2743

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CN3C4=C(C(=O)C(N)=C(C)C4=O)[C@@]([H])(COC(O)=N)[C@@]3(OC)[C@@]1([H])N2

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

> <INCHI_KEY>
InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.910516085209395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
334.127719706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl]methoxy}carboximidic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-7.239997432797319

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
334.3272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1385564966426247

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0243485778156947

> <JCHEM_PKA_STRONGEST_BASIC>
11.586813532256937

> <JCHEM_POLAR_SURFACE_AREA>
147.87999999999997

> <JCHEM_REFRACTIVITY>
94.4744

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitomycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2743

> <NAME>
Mitomycin

> <CAS>
50-07-7

> <SYNONYMS>
7-Amino-9alpha-methoxymitosane; 7-Amino-9α-methoxymitosane; Ametycine; Mitamycin; Mitocin-C; Mitomycin C; Mitosol; Mitozytrex; MMC; Mutamycin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Nucleic Acid Synthesis Inhibitor; Antibiotic, Antineoplastic; Alkylating Agent; Cross-Linking Reagent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414572D          

 16 16  0  0  0  0            999 V2000
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2745

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C1(CC)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14976759124973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-4,6-dihydroxy-5-(pentan-2-yl)-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.6282528553333337

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
226.2722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3144169866774886

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5863813972458103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.985628774156855

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
58.646300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sagatal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2745

> <NAME>
Pentobarbital

> <CAS>
76-74-4

> <SYNONYMS>
5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione; 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-ethyl-5-(1-methylbutyl)barbituric acid; 5-ethyl-5-(sec-pentyl)barbituric acid; Nembutal; Pentabarbital; Pentabarbitone; Pentobarbitone; Pentobarbiturate; Pentobarbituric acid; Sodium Pentobarbital

> <TYPES>
Organic Compound; Amine; Amide; Drug; Adjuvant, Anesthesia; GABA Modulator; Hypnotic and Sedative; Barbiturate; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 22 24  0  0  1  0            999 V2000
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -0.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  1  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 13 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2748

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CC2=CC3=C(NC=C3CCN(C)C)C=C2)COC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.765042511798136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
287.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-4,5-dihydro-1,3-oxazol-2-ol

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
0.09801594269170066

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
287.3568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.14586986775837

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.234592052608856

> <JCHEM_PKA_STRONGEST_BASIC>
9.546288273192488

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
83.22980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zolmitriptan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2748

> <NAME>
Zolmitriptan

> <CAS>
139264-17-8

> <SYNONYMS>
(S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one; 311C90; 4-[[3-(2-Dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one; AscoTop; Nomi; ZMT; Zolmiles; zolmiptriptan; Zolmit; Zolmitriptanum; Zomig; Zomig Rapimelt; Zomigon; Zomigoro; Zomitan

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Vasoconstrictor Agent; Anti-Inflammatory Agent; Anti-Migraine Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin 5-HT1 Receptor Agonist; Serotonin Receptor Agonist

$$$$

  Mrv0541 09051417002D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0271

> <DATABASE_NAME>
t3db

> <SMILES>
C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

> <INCHI_KEY>
InChIKey=PPBRXRYQALVLMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.176898359735938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
104.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenylbenzene

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.709947884

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
104.1491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.744299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
styrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0271

> <NAME>
Styrene

> <CAS>
100-42-5

> <SYNONYMS>
Cinnamene; Cinnamenol; Cinnaminol; Cinnamol; Ethenyl-Benzene; Ethenylbenzene; Phenethylene; Phenyl-Ethylene; Phenylethene; Phenylethylene; Styrol; Styrolene; Vinyl benzene; Vinyl-Benzene; Vinylbenzene; Vinylbenzol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204152D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0022

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10

> <INCHI_KEY>
InChIKey=RWNKSTSCBHKHTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92604644052353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
257.813116242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorobuta-1,3-diene

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.616207560666666

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
260.761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.52600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorobutadiene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0022

> <NAME>
Hexachlorobutadiene

> <CAS>
87-68-3

> <SYNONYMS>
1,1,2,3,4, 4-Hexachloro-1,3-butadiene; 1,1,2,3,4,4-hexachloro-1,3-Butadiene; 1,1,2,3,4,4-Hexachloro-buta-1,3-diene; 1,1,2,3,4,4-hexachlorobuta-1,3-diene; 1,3-Hexachlorobutadiene; Dolen-pur; HCB; HCBD; Hexachlorbutadiene; Hexachloro-1,3-Butadiene; Hexachloro-Butadiene; Hexachlorobuta-1,3-diene; Hexachlorobutadiene-(1,3); Hexachlorobutadiene13; Perchloro-1,3-butadiene; Perchlorobutadiene

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 48 55  0  0  1  0            999 V2000
    5.7579    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516    7.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    6.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    7.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    5.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    6.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    5.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2508    4.6168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8201    4.1070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2070    3.5549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    4.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924    5.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0793    5.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    4.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  2  0  0  0  0
 25 16  1  0  0  0  0
 25 23  1  0  0  0  0
 26 14  1  1  0  0  0
 27 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  1  0  0  0
 30 26  1  0  0  0  0
 32  1  1  6  0  0  0
 32 31  1  0  0  0  0
 33 27  1  0  0  0  0
 34 17  1  0  0  0  0
 34 24  1  0  0  0  0
 35 29  2  0  0  0  0
 32 35  1  1  0  0  0
 36  2  1  0  0  0  0
 36 18  1  0  0  0  0
 36 25  1  0  0  0  0
 37 13  1  0  0  0  0
 37 27  1  0  0  0  0
 37 30  1  0  0  0  0
 38 26  1  0  0  0  0
 38 31  1  0  0  0  0
 38 33  1  0  0  0  0
 29 39  1  4  0  0  0
 40 30  2  0  0  0  0
 41 31  2  0  0  0  0
 33 42  1  1  0  0  0
 43 32  1  0  0  0  0
 43 33  1  0  0  0  0
 21 44  1  6  0  0  0
 23 45  1  6  0  0  0
 25 46  1  1  0  0  0
 26 47  1  6  0  0  0
 27 48  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2750

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](C)(O[C@@]21O)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

> <INCHI_KEY>
InChIKey=LUZRJRNZXALNLM-JGRZULCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.1674284829559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
583.279469319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H37N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.0394262285575409

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
583.6774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.750847994189925

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.705134335198553

> <JCHEM_PKA_STRONGEST_BASIC>
8.679791099801271

> <JCHEM_POLAR_SURFACE_AREA>
121.70000000000002

> <JCHEM_REFRACTIVITY>
159.9165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroergotamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2750

> <NAME>
Dihydroergotamine

> <CAS>
6190-39-2

> <SYNONYMS>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman; 9,10-dihydro-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione; 9,10-Dihydro-ergotamine; 9,10-dihydroergotamine; D.H.E. 45; Dihidroergotamina; Dihydergot; Dihydroergotamin; Dihydroergotamine mesylate; Dihydroergotamine methanesulfonate; Dihydroergotamine monomethanesulfonate; Dihydroergotaminum; Diidroergotamina; Ergont; Ergotonin; Ikaran; Migranal; Orstanorm; Verladyn

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Analgesic, Non-Narcotic; Sympatholytic; Vasoconstrictor Agent; Analgesic; Anti-Migraine Agent; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414572D          

 20 21  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2751

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1)C(=O)C1=CC(=C(O)C(O)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

> <INCHI_KEY>
InChIKey=MIQPIUSUKVNLNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.510969010443596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.063722467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-methylbenzoyl)-3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.278873788666666

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
273.2408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.630671159623382

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.167245045370144

> <JCHEM_PKA_STRONGEST_BASIC>
-6.417683701145976

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
72.96119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolcapone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2751

> <NAME>
Tolcapone

> <CAS>
134308-13-7

> <SYNONYMS>
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone; 3,4-Dihydroxy-4'-methyl-5-nitrobenzophenone; 3,4-Dihydroxy-5-nitro-4'-methylbenzophenone; 4'-Methyl-3,4-dihydroxy-5-nitrobenzophenone; Sen De Ning; Tasmar; Tolcapon; Tolcapona; Tolcaponum

> <TYPES>
Organic Compound; Ester; Drug; Central Nervous System Agent; Enzyme Inhibitor; Antiparkinson Agent; Antidyskinetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 24 28  0  0  1  0            999 V2000
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  1  0  0  0
 11 23  1  6  0  0  0
 16 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2752

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.060619346633985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.622749675976382

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
285.3377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.002078919196197

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.107628114706355

> <JCHEM_PKA_STRONGEST_BASIC>
8.586674910406936

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
78.26239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydromorphone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2752

> <NAME>
Hydromorphone

> <CAS>
466-99-9

> <SYNONYMS>
(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one; 4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one; 4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone; 6-Deoxy-7,8-dihydro-6-oxomorphine; 7,8-Dihydromorphinone; Dihydromorfinon; Dihydromorphinone; Dilaudid; Dimorphone; EXALGO; Hidromorfona; Hydromorfona; Hydromorphon; Hydromorphonum; Idromorfone; Palladone

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Opioid; Narcotic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414462D          

 22 25  0  0  0  0            999 V2000
   -2.0524    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -1.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.1121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2754

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

> <INCHI_KEY>
InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03878240456854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.14086735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),5,8,10,12-hexaene

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3884950820000004

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
312.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.174461666971585

> <JCHEM_PKA_STRONGEST_BASIC>
7.242439871833075

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
93.87370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zyprexa

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2754

> <NAME>
Olanzapine

> <CAS>
132539-06-1

> <SYNONYMS>
(S)-(−)-Omeprazole; (S)-Omeprazole; (−)-Omeprazole; 2-methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine; Aedon; Amulsin; Apisco; Apsico; Arkolamyl; Caprilon; CO Olanzapine; Deprex; Dominazol; Dopin; Egolanza; Elynza; Frenial; Jolyon-MD; Kozylex; Lanopin; Lanzac; Lanzapin; Lanzep; Lapenza; Lapozan; Lazapix; Olanzapin; Olanzapina; Olanzapinum; Zyprexa; Zyprexa Intramuscular; Zyprexa Zydis

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Antipsychotic Agent; Antiemetic; Serotonin Uptake Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414582D          

 22 25  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2755

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCC(CC2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3

> <INCHI_KEY>
InChIKey=MJFJKKXQDNNUJF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46244900223324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.155120431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.064776443

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MASS>
309.468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.340653072499961

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
97.16839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metixene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2755

> <NAME>
Metixene

> <CAS>
4969-02-2

> <SYNONYMS>
Cholinfall; Methixart; Methixen; Methixene; Metisene; Metixeno; Metixenum; Tremaril; Tremarit

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antiparkinson Agent; Muscarinic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414472D          

 27 29  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2756

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)

> <INCHI_KEY>
InChIKey=ZKLPARSLTMPFCP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.100196262874846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.155370383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
0.8598093028281057

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
388.888

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.596630966769094

> <JCHEM_PKA_STRONGEST_BASIC>
7.789172195841928

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
106.86649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetirizine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2756

> <NAME>
Cetirizine

> <CAS>
83881-51-0

> <SYNONYMS>
Alerlisin; Benaday; Cetirizin; Cetirizina; Cetirizine hydrochloride; Cetirizinum; Cetryn; Formistin; Hitrizin; Humex; Reactine; Virlix; Zirtek; Zyrlex; Zyrtec

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Food Toxin; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414582D          

 35 38  0  0  0  0            999 V2000
   -3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 22 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 11  2  0  0  0  0
 27 12  1  0  0  0  0
 28 13  2  0  0  0  0
 28 14  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 22  1  0  0  0  0
 33 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2757

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

> <INCHI_KEY>
InChIKey=GUGOEEXESWIERI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.490644979386744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
471.313729561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-tert-butylphenyl)-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-ol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.4791090759999985

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
471.6734

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.524962934427215

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.197068104137273

> <JCHEM_PKA_STRONGEST_BASIC>
9.02298591531735

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
146.26739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terfenadine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2757

> <NAME>
Terfenadine

> <CAS>
50679-08-8

> <SYNONYMS>
(RS)-1-(4-tert-butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}-butan-1-ol; Bronal; Daylert; Seldane; Servinin; Teldane; Terfed; Terfenadin; Terfenadin AL; Terfenadina; Terfénadine; Terfenadine FLX; Terfenadinum; Terfin; Ternadin; Trexyl; Triludan

> <TYPES>
Organic Compound; Amine; Drug; Anti-Arrhythmia Agent; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 31 33  0  0  1  0            999 V2000
    4.4613   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -4.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -1.5143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -2.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19  8  2  0  0  0  0
 19 18  1  0  0  0  0
 21 16  1  6  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 26 22  2  0  0  0  0
 27  4  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 20 28  1  6  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 20 30  1  1  0  0  0
 21 31  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2758

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(OC(C)=O)C(=O)N(CCN(C)C)C2=CC=CC=C2S[C@@]1([H])C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1

> <INCHI_KEY>
InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1389863249876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
414.16132802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.7272518843333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
414.518

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860751889993125

> <JCHEM_PKA_STRONGEST_BASIC>
8.175280193715892

> <JCHEM_POLAR_SURFACE_AREA>
59.08000000000001

> <JCHEM_REFRACTIVITY>
114.36629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diltiazem

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2758

> <NAME>
Diltiazem

> <CAS>
42399-41-7

> <SYNONYMS>
(+)-cis-5-[2-(dimethylamino)Ethyl]-2,3-dihydro-3-hydroxy-2-(P-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one acetate ester; (2S,3S)-5-(2-(dimethylamino)Ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate; (2S-cis)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one; Acalix; Acetic acid (2S,3S)-5-(2-dimethylamino-ethyl)-2-(4-methoxy-phenyl)-4-oxo-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepin-3-yl ester; Adizem; Altiazem; Anoheal; Calcicard; Cardizem; Cartia; Cartia XT; D-cis-Diltiazem; Dilacor; Dilacor-XR; Dilcontin; Dilrene; DILT-CD; Diltia XT; Diltiazemum; Dilticard; DILTZAC; Dilzem; Herbesser; Incoril AP; Masdil; Surazem; TAZTIA; Tiazac; Viazem

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Calcium Channel Blocker; Antihypertensive Agent; Cardiovascular Agent; Vasodilator Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414592D          

 20 22  0  0  0  0            999 V2000
    4.9229    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    1.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2759

> <DATABASE_NAME>
t3db

> <SMILES>
CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3

> <INCHI_KEY>
InChIKey=BWPIARFWQZKAIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60017085258419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)amine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.496811469000001

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MASS>
263.3767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.54323028083324

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.30339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protriptyline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2759

> <NAME>
Protriptyline

> <CAS>
438-60-8

> <SYNONYMS>
3-(5H-Dibenzo[a,D]cyclohepten-5-yl)-N-methyl-1-propanamine; 3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine; 5-(3-Methylaminopropyl)-5H-dibenzo[a,D]cycloheptene; 7-(3-Methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene; Amimetilina; N-Methyl-5H-dibenzo[a,D]cycloheptene-5-propanamine; N-Methyl-5H-dibenzo[a,D]cycloheptene-5-propylamine; Protriptilina; Protriptylin; Protriptyline Hydrochloride; Protriptylinum; Protryptyline; Triptil; Vivactil

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Antidepressant; Norepinephrine Reuptake Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204202D          

 15 17  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0275

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[As]1C2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9AsClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,15H

> <INCHI_KEY>
InChIKey=PBNSPNYJYOYWTA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.071926282345444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.963948417

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9AsClN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-chloro-5,10-dihydrophenarsazinine

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.5438999999999994

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
277.581

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.83128659629577

> <JCHEM_PKA_STRONGEST_BASIC>
0.27070545608492746

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.513100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adamsite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0275

> <NAME>
Adamsite

> <CAS>
578-94-9

> <SYNONYMS>
10-Chloro-5, 10-dihydrophenarsazine; 10-chloro-5,10-dihydro-Phenarsazine; 10-Chloro-5,10-dihydroarsacridine; 5-Aza-10-arsenaanthracene chloride; Adamsit; Chloro diphenylaminearsine; Chlorophenarsazene; Diphenylamine chloroarsine; Diphenylaminechlorarsine; Diphenylaminechloroarsine; Diphenylaminochloroarsine; Phenarsazine chloride; Phenazarsine chloride

> <TYPES>
Arsenic Compound; Organic Compound; Amine; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414592D          

 10 10  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2760

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=O)OC(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3

> <INCHI_KEY>
InChIKey=IRYJRGCIQBGHIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.58570820599227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
143.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.5041463303333331

> <ALOGPS_LOGS>
0.17

> <JCHEM_MASS>
143.1406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
33.2002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethadione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2760

> <NAME>
Trimethadione

> <CAS>
127-48-0

> <SYNONYMS>
Minoale; Tridione; Trimetadione; Trimethadion; Triméthadione; Trimethadionum; Trimethdione; Trimethinum; Troxidone

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 97103  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
T3D2763

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)[C@]1([H])N=C(O)[C@]([H])(C[C@@]([H])(O)[C@@]([H])(O)N=C(O)[C@@]2([H])N(C[C@]([H])(C)[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C1=O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@@]([H])(C)O)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

> <INCHI_KEY>
InChIKey=JHVAMHSQVVQIOT-MFAJLEFUSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
121.12875340897651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1139.506293945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C58H73N7O17

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.8211993570000002

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
1140.2369

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.52922676338303

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8739510135488593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.492511201227347

> <JCHEM_POLAR_SURFACE_AREA>
391.38

> <JCHEM_REFRACTIVITY>
294.3799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,21,23,25-octahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2763

> <NAME>
Anidulafungin

> <CAS>
166663-25-8

> <SYNONYMS>
(4R,5R)-4,5-Dihydroxy-N²-[[4''-(pentyloxy)-p-terphenyl-4-yl]carbonyl]-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4(p-hydroxyphenyl)-L-threonyl-L-threonyl-(3S,4S)-3-hydroxy-4-methyl-L-proline cyclic (6->1)-peptide; Anidulafungina; Anidulafungine; Anidulafunginum; Ecalta; Eraxis; V-Echinocandin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Food Toxin; Antifungal Agent; Antibiotic, Antifungal; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 23 26  0  0  0  0            999 V2000
    5.6480   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  2  0  0  0  0
 15  5  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22  1  1  0  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2764

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

> <INCHI_KEY>
InChIKey=QZUDBNBUXVUHMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52053539093799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
326.129824335

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,9,11,13-heptaene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.400241024333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
326.823

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.900124965902936

> <JCHEM_PKA_STRONGEST_BASIC>
7.351009067472559

> <JCHEM_POLAR_SURFACE_AREA>
30.870000000000005

> <JCHEM_REFRACTIVITY>
97.3565

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clozapine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2764

> <NAME>
Clozapine

> <CAS>
5786-21-0

> <SYNONYMS>
Azaleptine; Cloment; Clonex; Clopin; Clopine; Clopsine; Clorazem; Clozapin; Clozapina; Clozapinum; Clozaril; FazaClo; Lanolept; Lapenax; Leponex; Lodux; Lozapin; Luften; Mezapin; Refract; Refraxol; Sensipin; Sequax; Sizopin; Sizopril; Syclop; Syzopin; Tanyl; Uspen; VERSACLOZ; Zapen; Zapenia; Zapine; Ziproc; Zopin

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antipsychotic Agent; Serotonin Antagonist; GABA Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415002D          

 22 24  0  0  0  0            999 V2000
   -0.4421    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    6.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2770

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2

> <INCHI_KEY>
InChIKey=HWHLPVGTWGOCJO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.685418272370114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H31NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.232685493666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
301.4662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029637408257

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606302

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
93.20519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihexyphenidyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2770

> <NAME>
Trihexyphenidyl

> <CAS>
144-11-6

> <SYNONYMS>
(RS)-1-cyclohexyl-1-phenyl-3-(1-piperidyl)propan-1-ol; ACA; Acamed; Altant; Apo-trihex; Artane; Artine; Atan; Benzhexol; Benzhexol Hydrochloride; Benzox; Bexol; Broflex; Cyclodol; Dyskinil; Ea Ten; Hexymer; Hipokinon; Lahexy; Pacitane; Pakisonal; Parales; Parcisol; Pargitan; Parkin; Parkinane; Parkines; Parkinidyl; Parkisan; Parkitane; Parkizol; Tonaril; Trihexifenidilo; Trihexylphenidyl; Trihexylphenidyle; Trihexylphenizyl; Trihexyphenidyle; Trihexyphenidylum; Triphenidyl

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Muscarinic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 20 21  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
  7 20  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2771

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CN1CC(O)=NC(=O)C1)N1CC(O)=NC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=BMKDZUISNHGIBY-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.030077869175507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-4-[(2S)-2-(5-hydroxy-3-oxo-1,2,3,6-tetrahydropyrazin-1-yl)propyl]-2,3,4,5-tetrahydropyrazin-2-one

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.9176533326666672

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
268.2691

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.49764067375056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.316571396892005

> <JCHEM_PKA_STRONGEST_BASIC>
0.21950371053074813

> <JCHEM_POLAR_SURFACE_AREA>
105.80000000000001

> <JCHEM_REFRACTIVITY>
64.8966

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexrazoxane hcl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2771

> <NAME>
Dexrazoxane

> <CAS>
24584-09-6

> <SYNONYMS>
(+)-(S)-4,4'-Propylenedi-2,6-piperazinedione; (+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane; 4-[(2S)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione; Ao Nuo Xian; Cardioxane; Desrazoxane; Dexrazoxan; Dexrazoxano; Dexrazoxanum; Dextrorazoxane; Icrf-187; Savene; Totect; Zinecard

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Antineoplastic Agent; Immunosuppressive Agent; Cardiovascular Agent; Metabolite; Chelating Agent; Synthetic Compound

$$$$

  Mrv0541 09051415012D          

 21 23  0  0  0  0            999 V2000
    3.6213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -1.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    2.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068   -0.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    1.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2773

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

> <INCHI_KEY>
InChIKey=WYDUSKDSKCASEF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.40750360300915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-1-phenyl-3-(pyrrolidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
287.4397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840035829959252

> <JCHEM_PKA_STRONGEST_BASIC>
9.44682993882947

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procyclidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2773

> <NAME>
Procyclidine

> <CAS>
77-37-2

> <SYNONYMS>
1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol hydrochloride; 1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol; Arpicolin; Extranil; Kdrine; Kemadren; Kemadrin; Osnervan; Prociclidina; Procyclidin; Procyclidinum; Prodine; Proimer; Tricyclamol

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Muscarinic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415012D          

 23 26  0  0  0  0            999 V2000
    5.6480   -3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  2  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2779

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3

> <INCHI_KEY>
InChIKey=XJGVXQDUIWGIRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.73916637616705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.11383992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.4606024319999995

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
327.808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.175142290162814

> <JCHEM_POLAR_SURFACE_AREA>
28.07

> <JCHEM_REFRACTIVITY>
95.1111

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loxapine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2779

> <NAME>
Loxapine

> <CAS>
1977-10-2

> <SYNONYMS>
2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine; Adasuve; Cloxazepine; Lopac; Losagen; Loxapac; Loxapina; Loxapinum; Loxitane; oxilapine; Rosup

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 15 16  0  0  1  0            999 V2000
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
  7 12  1  6  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
  7 15  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2783

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CCC2=C(C1)SC(=N)N2)NCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=FASDKYOPVNHBLU-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.354167340195488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
211.114318249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2-imino-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-6-amine

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.2974566053333332

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
211.327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.871536417056166

> <JCHEM_POLAR_SURFACE_AREA>
47.910000000000004

> <JCHEM_REFRACTIVITY>
73.5247

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-pramipexol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2783

> <NAME>
Pramipexole

> <CAS>
104632-26-0

> <SYNONYMS>
(-)-Pramipexole; (S)-N  6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine; Glepark; Medopexol; Miramel; Miraper; Mirapex; Mirapexin; Pexola; Pramipexol; Pramipexolum; Sifrol; Sifrol ER

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Antioxidant; Free Radical Scavenger; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415022D          

 17 17  0  0  0  0            999 V2000
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2784

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C1(CC=C)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=KQPKPCNLIDLUMF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.225599354214083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
238.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.7688335339999988

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
238.2829

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.262467625246359

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5394437815418027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9966440348756875

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
63.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secobarbital

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2784

> <NAME>
Secobarbital

> <CAS>
76-73-3

> <SYNONYMS>
(+-)-Secobarbital; (+/-)-Secobarbital; (±)-secobarbital; 5-(1-Methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-allyl-5-(1-methylbutyl)barbituric acid; 5-Allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione; Quinalbarbitone; Secobarbitale; Secobarbitalum; Secobarbitone; Seconal; Sodium quinalbarbitone; Sodium Secobarbital

> <TYPES>
Organic Compound; Amine; Amide; Drug; Adjuvant, Anesthesia; GABA Modulator; Hypnotic and Sedative; Barbiturate; Adjuvant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414472D          

 23 25  0  0  0  0            999 V2000
   -2.0051    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2787

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3

> <INCHI_KEY>
InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.144335815082414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.0176268213333337

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
307.3895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.6535877408112505

> <JCHEM_POLAR_SURFACE_AREA>
37.61

> <JCHEM_REFRACTIVITY>
93.5837

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zolpidem

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2787

> <NAME>
Zolpidem

> <CAS>
82626-48-0

> <SYNONYMS>
Adormix; Ambien; Ambien CR; Bikalm; Dormizol; Edluar; Hypnogen; Intermezzo; Ivadal; Ivedal; Myslee; N,N,6-Trimethyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine-3-acetamide; Nasen; Nimadorm; Nottem; Stilnoct; Stilnox; Stilnox CR; Zolpidem Ambien; Zolpidem tartrate; Zolpidemum; Zolpimist; Zolsana; Zoltis

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; GABA Agonist; Hypnotic and Sedative; Metabolite; Synthetic Compound; GABA-A Receptor Agonist

$$$$

  Mrv0541 09101416122D          

 23 23  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  4  9  1  6  0  0  0
  9  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  7 15  1  6  0  0  0
  8 16  1  4  0  0  0
 17 10  2  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
  3 19  1  6  0  0  0
  4 20  1  1  0  0  0
  5 21  1  1  0  0  0
  6 22  1  6  0  0  0
  7 23  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2788

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(O)N(C)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.724616666246355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
265.090999849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-N-methyl-N-nitrosooxane-3-carbamimidic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-1.9006814280000006

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
265.2206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.70419860818471

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255766884381035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5357434610965903

> <JCHEM_POLAR_SURFACE_AREA>
155.41

> <JCHEM_REFRACTIVITY>
56.47689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptozotocin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2788

> <NAME>
Streptozocin

> <CAS>
18883-66-4

> <SYNONYMS>
2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose; 2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose; Estreptozocina; N-D-Glucosyl-(2)-n&#39;-nitrosomethylharnstoff; N-D-Glucosyl-(2)-n'-nitrosomethylurea; Streptozocine; Streptozocinium; Streptozocinum; Streptozotocin; Zanosar

> <TYPES>
Organic Compound; Amine; Drug; Antineoplastic Agent; Antibiotic; Antibiotic, Antineoplastic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415022D          

 25 28  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 18 15  1  0  0  0  0
 19  6  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2789

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
InChIKey=WIKYUJGCLQQFNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.8829631945615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.13794618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.382119821333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
373.943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.388642016898718

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
109.80639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compro

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2789

> <NAME>
Prochlorperazine

> <CAS>
58-38-8

> <SYNONYMS>
2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)-phenothiazine; 2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine; 3-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine; 3-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine; Buccastem; Capazine; Chlormeprazine; Chloro-3 (N-methylpiperazinyl-3 propyl)-10 phenothiazine; Chloropernazine; Chlorperazine; Compazine; Compro; Emetiral; N-(gamma-(4'-Methylpiperazinyl-1')propyl)-3-chlorophenothiazine; Prochloroperazine; Prochlorpemazine; Prochlorperazin; Prochlorpérazine; Prochlorperazine edisylate; Prochlorperazine maleate; Prochlorperazinum; Prochlorpermazine; Prochlorpromazine; Procloperazine; Proclorperazina; Proclorperazine; Stemetil; Stemzine; Volimin

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antipsychotic Agent; Antiemetic; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415032D          

 18 19  0  0  0  0            999 V2000
   -3.8735    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    3.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2795

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

> <INCHI_KEY>
InChIKey=XADCESSVHJOZHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.244261799083336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
247.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-methyl-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.455800395999999

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
247.3327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.159623182152663

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
72.48370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meperidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2795

> <NAME>
Meperidine

> <CAS>
57-42-1

> <SYNONYMS>
Demerol; Dolantin; Dolcontral; Dolosal; Dolsin; Isonipecaïne; Lydol; Mialgin; Pethidin; Péthidine; Pethidine dbl; Pethidinum; Petidin; Petidina; Petydyna; Sauteralgyl; Spasmedal; Spasmodolin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Adjuvant, Anesthesia; Analgesic; Analgesic, Opioid; Narcotic; Opiate Agonist; Adjuvant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414462D          

 27 30  0  0  0  0            999 V2000
   -0.0203    7.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    5.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.1544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    5.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    5.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  2  0  0  0  0
 18 14  1  0  0  0  0
 19  8  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  2  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
 27  2  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2796

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)N1CCC(CC1)=C1C2=CC=C(Cl)C=C2CCC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3

> <INCHI_KEY>
InChIKey=JCCNYMKQOSZNPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.883325344578324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
382.144805697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene}piperidine-1-carboxylate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.554579307

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
382.883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.333617086511285

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
116.97689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loratadine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2796

> <NAME>
Loratadine

> <CAS>
79794-75-5

> <SYNONYMS>
Aerotina; Alavert; Amantadine; Anhissen; Biloina; Bonalerg; Civeran; Claritin; Claritine; Clarityn; Clarityne; Cronopen; Flonidan; Fristamin; Histaloran; Klaritin; Lertamine; Lisino; Lomilan; Loracert; Loradex; Loranox; Lorastine; Loratadina; Loratadine antihistamine; Loratadinum; Loratidine; Loratyne; Loritine; Nularef; Restamine; Roletra; Sensibit

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Ester; Drug; Food Toxin; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Antipruritic; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414352D          

 21 23  0  0  0  0            999 V2000
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2797

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3

> <INCHI_KEY>
InChIKey=BCGWQEUPMDMJNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.8959250936075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
280.193948778

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.278568794333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
280.4073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196977071904843

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.60559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imipramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2797

> <NAME>
Imipramine

> <CAS>
50-49-7

> <SYNONYMS>
10,11-dihydro-N,N-Dimethyl-5H-dibenz[b,F]azepine-5-propanamine; 3-(5H-DIBENZO[b,F]azepin-5-yl)-N,N-dimethylpropan-1-amine; 5-[3-(dimethylamino)Propyl]-10,11-dihydro-5H-dibenz[b,F]azepine; Antidep; Antideprin; Berkomine; Chimoreptin; Declomipramine; Depsonil; Depsonil-PM; Dimipressin; DPID; Dyna-Zina; Dynaprin; Elamin; Eupramin; Feinalmin; Fronil; Imavate; Imidobenzyle; Imidol; Imilanyle; Imipramin; Imipramin Dak; Imipraminum; Imiprex; Imizine; Irmin; Janimine; Lofepramine; Melipramin; Melipramine; N-(gamma-Dimethylaminopropyl)iminodibenzyl; N-(γ-dimethylaminopropyl)iminodibenzyl; Pramin; Psychoforin; Surmontil; Surplix; Teperine; Timolet; Tofranil; Tofranil base; Tofranil-Pm; Trimipramine Maleate

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Norepinephrine Reuptake Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415032D          

 14 14  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2798

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(CC)C(O)=NC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)

> <INCHI_KEY>
InChIKey=FWJKNZONDWOGMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.564235472850484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diethyl-6-hydroxy-3-methyl-2,3,4,5-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
1.3082716903333327

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
198.2191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1594515679485546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6969264640725927

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
49.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemonil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2798

> <NAME>
Metharbital

> <CAS>
50-11-3

> <SYNONYMS>
Gemonil; Metarbital; Metharbitalum

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 28 31  0  0  1  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  3  1  1  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 19 20  1  6  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  1  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2800

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@]1([H])C[C@]2([H])CCN1C[C@]2([H])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05631780212653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
324.4168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691277

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.69359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2800

> <NAME>
Quinine

> <CAS>
130-95-0

> <SYNONYMS>
(-)-Quinine; (8S,9R)-Quinine; (R)-(-)-Quinine; (R)-(6-Methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol; 6'-Methoxycinchonidine; 6'-Methoxycinchonine; Chinin; Chinine; Chininum; Cinkona; Jasoquin; QSM; QUALAQUIN; Quinina; Quinine sulfate; Quinine sulphate; Quinine, Anhydrous; Quinineanhydrous; Quinlup; Quinoline Alkaloid; Qutil; Sulquin

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Analgesic, Non-Narcotic; Plant Toxin; Antimalarial; Muscle Relaxant, Central; Metabolite; Natural Compound

$$$$

  Mrv0541 09051415042D          

 22 23  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2802

> <DATABASE_NAME>
t3db

> <SMILES>
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

> <INCHI_KEY>
InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.32721213802306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.134048818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18F3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
309.3261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoxetine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2802

> <NAME>
Fluoxetine

> <CAS>
54910-89-3

> <SYNONYMS>
(+-)-N-Methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-P-tolyl)oxy)propylamine; (+-)-N-Methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine; Adofen; Animex-On; Fluoxeren; Fluoxetin; Fluoxetina; Fluoxétine; Fluoxetinum; Fontex; Ladose; Prozac; Sarafem

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Serotonin Agent; Synthetic Compound; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051415042D          

 19 19  0  0  0  0            999 V2000
   -2.5354    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  3  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2803

> <DATABASE_NAME>
t3db

> <SMILES>
CCC#CC(C)C1(CC=C)C(O)=NC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)

> <INCHI_KEY>
InChIKey=NZXKDOXHBHYTKP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.319778912325354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
262.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hex-3-yn-2-yl)-6-hydroxy-3-methyl-5-(prop-2-en-1-yl)-2,3,4,5-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.6542841249999993

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
262.3043

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.897139083486108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6988781587937805

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
71.82879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methohexital

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2803

> <NAME>
Methohexital

> <CAS>
151-83-7

> <SYNONYMS>
(+-)-5-Allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid; 5-Allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione; 5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid; alpha-DL-1-Methyl-5-allyl-5-(1'-methylpentyn-2-yl)barbituric acid; Brevital; Brietal; Methodrexitone; Methohexitalum; Methohexitone; Metohexital

> <TYPES>
Organic Compound; Amine; Amide; Drug; Barbiturate; Anesthetic; Anesthetic, Intravenous; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416132D          

 21 23  0  0  0  0            999 V2000
    4.6488    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  4  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2804

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C1CN(=O)=C(C2=CC=CC=C2)C2=C(N1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=ANTSCNMPPGJYLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.962711248690027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
299.082539792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-(methylimino)-5-phenyl-2,3-dihydro-1H-1,4λ⁵-benzodiazepin-4-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.131598461333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
299.755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.350031722490375

> <JCHEM_PKA_STRONGEST_BASIC>
4.96087801372197

> <JCHEM_POLAR_SURFACE_AREA>
53.14

> <JCHEM_REFRACTIVITY>
87.10690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlordiazepoxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2804

> <NAME>
Chlordiazepoxide

> <CAS>
58-25-3

> <SYNONYMS>
7-chloro-2-Methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide; Angirex; CDP; Chloradiazepoxide; Chlordiazepoxide base; Chlordiazepoxidum; Clopoxide; Elenium; Helogaphen; Klopoxid; Libritabs; Librium; Methaminodiazepoxide; Multum; Napoton; Radepur; Risolid; Silibrin; Sonimen; Tropium

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Adjuvant, Anesthesia; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416132D          

 22 24  0  0  1  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    2.8151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 17 20  1  1  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 17 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2805

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](CCNC)(OC1=CC=CC2=CC=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

> <INCHI_KEY>
InChIKey=ZEUITGRIYCTCEM-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.14751328995648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
297.118734925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.197729191333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
297.415

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.702576554982972

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
87.73389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
duloxetine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2805

> <NAME>
Duloxetine

> <CAS>
136434-34-9

> <SYNONYMS>
(3S)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine; Ariclaim; Cymbalta; Dulane; Duzela; LY 248686; Xeristar; Yentreve

> <TYPES>
Organic Compound; Amine; Ether; Drug; Adrenergic Uptake Inhibitor; Antidepressant; Serotonin Uptake Inhibitor; Dopamine Uptake Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415042D          

 21 23  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2806

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42333777323237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.095747015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19ClN2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.535000242333334

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
318.864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976785801306

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.75629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorpromazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2806

> <NAME>
Chlorpromazine

> <CAS>
50-53-3

> <SYNONYMS>
3-(2-chloro-10H-Phenothiazin-10-yl)-N,N-dimethyl-1-propanamine; 3-(2-Chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine; Aminazine; Chlorderazin; Chloropromazine; Chlorpromados; Chlorpromazinum; Clorpromazina; Contomin; CPZ; Largactil; N-(3-Dimethylaminopropyl)-3-chlorophenothiazine; Thorazine

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antipsychotic Agent; Antiemetic; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416132D          

 23 23  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  3  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  2  0  0  0  0
 23  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2808

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\C#N)C(=O)N(CC)CC)C1=CC(=C(O)C(O)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

> <INCHI_KEY>
InChIKey=JRURYQJSLYLRLN-BJMVGYQFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.74687403551561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
305.101170605

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.634823854666667

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
305.286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.71754193342473

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.68374417233825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0717919807726473

> <JCHEM_POLAR_SURFACE_AREA>
130.38

> <JCHEM_REFRACTIVITY>
80.5128

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
entacapone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2808

> <NAME>
Entacapone

> <CAS>
130929-57-6

> <SYNONYMS>
(e)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide; 2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide; Anxopone; Comtade; Comtan; Comtess; Entacapona; Entacaponum; N,N-Diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide

> <TYPES>
Organic Compound; Amine; Nitrile; Amide; Ester; Drug; Central Nervous System Agent; Food Toxin; Enzyme Inhibitor; Antiparkinson Agent; Antidyskinetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416132D          

 25 29  0  0  1  0            999 V2000
    2.0610   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    0.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0234    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    2.2755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1567    1.4307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8334    0.9458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104   -0.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    3.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    3.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    2.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.5848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    3.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  2  0  0  0  0
 18 21  1  1  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 13 24  1  6  0  0  0
 16 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2809

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

> <INCHI_KEY>
InChIKey=BRUQQQPBMZOVGD-XFKAJCMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90829184452588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.0348653926666662

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
315.3636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.167994531792818

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.56278837457051

> <JCHEM_PKA_STRONGEST_BASIC>
8.210139491712876

> <JCHEM_POLAR_SURFACE_AREA>
59.000000000000014

> <JCHEM_REFRACTIVITY>
84.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxycodone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2809

> <NAME>
Oxycodone

> <CAS>
76-42-6

> <SYNONYMS>
(-)-14-Hydroxydihydrocodeinone; 4,5-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one; 4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one; Dihydro-14-hydroxycodeinone; Dihydrohydroxycodeinone; Dihydrohydroxycondeinone; Dihydrone; Dihydroxycodeinone; Oxanest; Oxecta; Oxicodona; Oxycodonum; Oxycontin; OxyIR; PTI-821; Roxicodone

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Opioid; Narcotic; Antitussive Agent; Opiate Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415052D          

 17 17  0  0  0  0            999 V2000
    0.8519    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    0.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.4521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  6  3  0  0  0  0
 12  2  1  4  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2810

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(NCCSCC1=C(C)N=CN1)NC#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.554291098016762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
252.115715232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyano-2-methyl-3-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)guanidine

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.28736955866666686

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
252.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.978993496788608

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.1554353143731

> <JCHEM_PKA_STRONGEST_BASIC>
6.531054546816553

> <JCHEM_POLAR_SURFACE_AREA>
88.88999999999999

> <JCHEM_REFRACTIVITY>
70.21419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cimetidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2810

> <NAME>
Cimetidine

> <CAS>
51481-61-9

> <SYNONYMS>
1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine; 2-Cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine; Cimetag; Cimetidin; Cimetidina; Cimétidine; Cimetidine Hcl; Cimetidinum; N''-cyano-N-methyl-n'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine; N-Cyano-n'-methyl-n''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine; Tagamet; Tagamet HB; Tagamet hb 200; Tagamet HB200; Ulcedine; Ulcerfen; Ulcimet

> <TYPES>
Organic Compound; Amine; Nitrile; Ether; Amide; Drug; Enzyme Inhibitor; Analgesic; Adjuvant; Anti-Ulcer Agent; Histamine Antagonist; Histamine H2 Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415052D          

 24 26  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2813

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
InChIKey=XSCGXQMFQXDFCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.647172804441375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.122103923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19F3N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.808804047666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
352.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976786458706

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.9252

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflupromazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2813

> <NAME>
Triflupromazine

> <CAS>
146-54-3

> <SYNONYMS>
10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine; 2-(Trifluoromethyl)promazine; 2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine; Fluopromazine; Triflupromazin; Triflupromazina; Triflupromazinum; Vesprin

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antipsychotic Agent; Antiemetic; Dopamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416132D          

 22 25  0  0  0  0            999 V2000
   -0.7200    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.4853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9749   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.4093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3355   -0.3357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0259    0.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  6  0  0  0
 19  1  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  1  0  0  0
 17 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2815

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC3=C(C=C(OC)C=C3)[C@]3(CCCC[C@@]13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/s2

> <INCHI_KEY>
InChIKey=MKXZASYAUGDDCJ-HPAQEFICNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.92496295343841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
271.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.493774350666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
271.3972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.84630398780882

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
82.5632

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethorphan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2815

> <NAME>
Dextromethorphan

> <CAS>
125-71-3

> <SYNONYMS>
Balminil DM; Bayer Select Flu Relief; Bayer Select Head & Chest Cold; Bayer Select Night Time Cold; Benylin DM; Benylin dm; Cerose-DM; Chloraseptic DM; Contac Day & Night Cold/Flu Day Caplets; Contac Jr. Non-drowsy Formula; Contac Nighttime Cold Medicine; Contac Severe Cold Formula Maximum Strength; Contac Severe Cold Formula Non-Drowsy; Coricidin Syrup; Cough-X; D-Methorphan; D-Methorphan Hydrobromide; Delsym; delta-Methorphan; Demorphan; Demorphan Hydrobromide; Demorphine; Destrometerfano; Dextromethorfan; Dextromethorphan Bromhydrate; Dextromethorphan Bromide; Dextromethorphan hydrobromide; Dextromethorphan hydrobromide monohydrate; Dextromethorphan hydrobromide OROS Tablets; Dextrométhorphane; Dextromethorphanum; Dextrometorfano; Dextrometorphan; Dextromorphan; Dexyromethorphan; Dimacol; Dimetapp DM; DM; DMHM; Drixoral Cough; Drixoral Cough & Congestion; Drixoral Cough & Sore Throat; DXM; Endotussin-NN; Endotussin-NN Pediatric; Hold; Koffex DM; L-Methorphan; Levomethorphan; Methorate; Naldecon-DX; Ornex Severe Cold Formula; Orthoxicol; PediaCare 1; PediaCare Cough-Cold Formula; Prestwick_686; Robitussin CF; Robitussin Cold & Cough; Robitussin Cough Calmers; Robitussin DM; Robitussin Maximum Strength Cough; Robitussin pediatric cough; Robitussin Pediatric Cough & Cold; Robitussin Pediatric Night Relief; Romilar; Rondec dm; Ru-Tuss Expectorant; St. Joseph Cough Syrup; Sudafed Cough Syrup; Triaminic; Trind-DM; Tussar DM; Tussi-Organidin; Tussi-Organidin DM NR; Tussi-Organidin DM-S NR; Tylenol Cold and Flu Multi-Symptom; Tylenol Cold and Flu No Drowsiness; Tylenol Cold No Drowsiness; Tylenol Cough + Decongestant Liquid; Tylenol Cough Liquid; Tylenol Flu No Drowsiness Gelcaps; Vicks Formula 44; Viro-Med

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Excitatory Amino Acid Antagonist; Analgesic, Opioid; Antitussive Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415072D          

 20 22  0  0  0  0            999 V2000
    5.2326   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2818

> <DATABASE_NAME>
t3db

> <SMILES>
CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3

> <INCHI_KEY>
InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.53971757548149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.426486977666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
263.3767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.471608936862953

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
96.21249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nortriptyline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2818

> <NAME>
Nortriptyline

> <CAS>
72-69-5

> <SYNONYMS>
10,11-dihydro-N-Methyl-5H-dibenzo[a,D]cycloheptene-delta(5,gamma)-propylamine; 3-(10,11-dihydro-5H-Dibenzo[a,D]cyclohepten-5-ylidene)-N-methyl-1-propanamine; Allegron; Ateben; Avantyl; Aventyl; Demethylamitriptyline; Desmethylamitriptyline; Noritren; Norpress; Nortrilen; Pamelor; Psychostyl; Sensaval; Sensoval

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Antidepressant; Norepinephrine Reuptake Inhibitor; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09101416132D          

 23 25  0  0  1  0            999 V2000
    0.8834   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -2.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6680   -2.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6680   -1.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -3.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    1.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -3.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739    0.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -3.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  6  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
  9 15  1  6  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  1  0  0  0
  8 22  1  1  0  0  0
  9 23  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2822

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C1NC=NC[C@@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1

> <INCHI_KEY>
InChIKey=FPVKHBSQESCIEP-JQCXWYLXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.20270816515843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
268.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,7H,8H-imidazo[4,5-d][1,3]diazepin-8-ol

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-1.935343571333333

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
268.2691

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.939554821300707

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004080823326806

> <JCHEM_PKA_STRONGEST_BASIC>
6.53501356700518

> <JCHEM_POLAR_SURFACE_AREA>
112.13000000000001

> <JCHEM_REFRACTIVITY>
64.74799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentostatin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2822

> <NAME>
Pentostatin

> <CAS>
53910-25-1

> <SYNONYMS>
2'-DCF; 2'-Deoxycoformycin; 2'-Dexoycoformycin; Co-vidarabine; Deoxycoformycin; Nipent; Pentostatina; Pentostatine; Pentostatinum

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antineoplastic Agent; Enzyme Inhibitor; Immunosuppressive Agent; Antibiotic; Metabolite; Synthetic Compound; Adenosine Deaminase Inhibitor

$$$$

  Mrv0541 09051415092D          

 26 28  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  2  0  0  0  0
 18  5  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2823

> <DATABASE_NAME>
t3db

> <SMILES>
OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2

> <INCHI_KEY>
InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70615391261914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.176105825

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethan-1-ol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.4129695053333338

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
374.904

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227712832777

> <JCHEM_PKA_STRONGEST_BASIC>
7.817691974573146

> <JCHEM_POLAR_SURFACE_AREA>
35.94

> <JCHEM_REFRACTIVITY>
107.07419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyzine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2823

> <NAME>
Hydroxyzine

> <CAS>
68-88-2

> <SYNONYMS>
Atarax; Hidroxizina; Hychotine; Hydroksyzyny; Hydroxine; Hydroxizine; Hydroxizinum; Hydroxycine; Hydroxyzin; Hydroxyzine Base; Hydroxyzine Pamoate; Hydroxyzinum; Hydroxyzyne; Hyzine; Idrossizina; Masmoran; Rezine; Vistaject-50; Vistaril; Vistazine

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Anxiolytic; Hypnotic and Sedative; Histamine H1 Antagonist; Antipruritic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415092D          

 26 28  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2825

> <DATABASE_NAME>
t3db

> <SMILES>
NS(=O)(=O)C1=CC2=C(C=C1Cl)N=C(CSCC1=CC=CC=C1)NS2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
InChIKey=NDTSRXAMMQDVSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
41.445325086535576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.983495728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14ClN3O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.9731762069999998

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
431.937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.984601594625799

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.449786515881843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8389693182786675

> <JCHEM_POLAR_SURFACE_AREA>
118.68999999999997

> <JCHEM_REFRACTIVITY>
104.57409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzothiazide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2825

> <NAME>
Benzthiazide

> <CAS>
91-33-8

> <SYNONYMS>
3-((Benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide; 3-Benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; 3-Benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide; 6-chloro-1,1-dioxo-3-(Phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide; 6-chloro-7-Sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide; Aquatag; Benzothiazide; Benzotiazida; Benzthiazid; Benzthiazidum; Benztiazide; Dihydrex; Diucen; Edemax; Exna; Foven

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Stimulant; Antihypertensive Agent; Diuretic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415092D          

 18 20  0  0  0  0            999 V2000
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2826

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)N1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

> <INCHI_KEY>
InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.96423758694732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
236.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboximidic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
3.352242822240783

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
236.2686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.367638878815973

> <JCHEM_PKA_STRONGEST_BASIC>
3.911215898038268

> <JCHEM_POLAR_SURFACE_AREA>
47.32000000000001

> <JCHEM_REFRACTIVITY>
83.1202

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegretol-XR

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2826

> <NAME>
Carbamazepine

> <CAS>
298-46-4

> <SYNONYMS>
5-Carbamoyl-5H-dibenz(b,f)azepine; 5-Carbamoyl-5H-dibenzo(b,F)azepine; 5-Carbamoyl-5H-dibenz[b,F]azepine; 5-Carbamyl-5H-dibenzo(b,F)azepine; 5H-Dibenz(b,F)azepine-5-carboxamide; Actebral; Anleptic; Biston; Carbamat; Carbamazepen; Carbamazepin; Carbamazepina; Carbamazépine; Carbamazepinum; Carbamezepine; Carbatrol; CBZ; Epitol; Equetro; Neurotop; TEGretol; TEGretol Chewtabs; TEGretol-CR; TEGretol-XR; Teril; Timonil; Versitol; Versizur

> <TYPES>
Organic Compound; Amine; Drug; Analgesic, Non-Narcotic; Anticonvulsant; Antimanic Agent; Analgesic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415092D          

 14 15  0  0  0  0            999 V2000
    4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2829

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(Cl)=C1NC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=GJSURZIOUXUGAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.699945388699224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.017352717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Cl2N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.4850887036666673

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
230.094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.16401707516153

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
59.08879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clonidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2829

> <NAME>
Clonidine

> <CAS>
4205-90-7

> <SYNONYMS>
2,6-Dichloro-N-2-imidazolidinylidenebenzenamine; 2-[(2,6-Dichlorophenyl)imino]imidazoline; Catapres; Catapres-TTS; Catapresan; Catapressan; Chlofazoline; Chlornidinum; Clonidin; Clonidina; Clonidinhydrochlorid; Clonidinum; Dixarit; Duraclon; Isoglaucon; Kapvay; Nexiclon; Run Rui; ST 155BS; Velaril; Winpress

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Adrenergic alpha-Agonist; Sympatholytic; Analgesic; Antihypertensive Agent; Central alpha-Agonist; Metabolite; Synthetic Compound; Adrenergic alpha-2 Receptor Agonist

$$$$

  Mrv0541 09051415102D          

 20 23  0  0  0  0            999 V2000
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    5.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    4.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    5.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    4.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    6.1344    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    4.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2830

> <DATABASE_NAME>
t3db

> <SMILES>
OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2

> <INCHI_KEY>
InChIKey=ZPXSCAKFGYXMGA-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.402231101531008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.071640755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-2H,3H,5H-imidazo[2,1-a]isoindol-5-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.4352790006666662

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
284.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613320052308886

> <JCHEM_PKA_STRONGEST_BASIC>
3.859177410395307

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
79.4221

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mazindol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2830

> <NAME>
Mazindol

> <CAS>
22232-71-9

> <SYNONYMS>
Dimagrir; Fagolip Plus; Mazanor; Mazindolo; Mazindolum; Sanorex; Teronac

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Adrenergic Uptake Inhibitor; Central Nervous System Stimulant; Dopamine Uptake Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413522D          

 12 11  0  0  1  0            999 V2000
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  6  9  1  6  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  6  0  0  0
M  CHG  2   8   1  11  -1
M  END
> <DATABASE_ID>
T3D2832

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O)(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.759240784541504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
161.1989

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5695232571229383

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
63.485299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-carnitine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2832

> <NAME>
L-Carnitine

> <CAS>
541-15-1

> <SYNONYMS>
(-)-(R)-3-Hydroxy-4-(trimethylammonio)butyrate; (-)-carnitine; (-)-L-Carnitin; (-)-L-Carnitine; (R)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide; (R)-carnitine; (S)-carnitine; 1-Carnitine; 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium; 3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner salt; 3-Hydroxy-4-trimethylammoniobutanoate; 3-Hydroxy-4-trimethylammoniobutanoic acid; Albicar; Aveptol; Bicarnesine; Biocarn; Bitobionil; Cardimax; Cardispan; Carniben; Carnicor; Carniking; Carniking 50; Carnilean; Carnipass; Carnipass 20; Carnitene; Carnitine; Carnitor; D-Carnitine; delta-Carnitine; DL-carnitine; gamma-Trimethyl-ammonium-beta-hydroxybutirate; gamma-Trimethyl-beta-hydroxybutyrobetaine; gamma-Trimethyl-hydroxybutyrobetaine; Karnitin; L-(-)-Carnitine; L-gamma-Trimethyl-beta-hydroxybutyrobetaine; Lecarna; Levocarnitin; Levocarnitina; Levocarnitine; Levocarnitinum; R-(-)-3-Hydroxy-4-trimethylaminobutyrate; Vitamin BT

> <TYPES>
Organic Compound; Drug; Vitamin B Complex; Food Toxin; Dietary Supplement; Nootropic Agent; Metabolite; Nutraceutical; Natural Compound

$$$$

  Mrv0541 09051415102D          

 10 10  0  0  0  0            999 V2000
    0.8649    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2834

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(C)CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)

> <INCHI_KEY>
InChIKey=HAPOVYFOVVWLRS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.466134102737247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
141.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-5-hydroxy-3-methyl-3,4-dihydro-2H-pyrrol-2-one

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.9175984886666662

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
141.1677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.914867235438105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5493237687791344

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
36.279599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zarontin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2834

> <NAME>
Ethosuximide

> <CAS>
77-67-8

> <SYNONYMS>
(+-)-2-Ethyl-2-methylsuccinimide; (±)-2-ethyl-2-methylsuccinimide; 2-ethyl-2-methylsuccinimide; 2-Methyl-2-ethylsuccinimide; 3-ethyl-3-methyl-2,5-pyrrolidinedione; 3-Ethyl-3-methylsuccinimide; 3-Methyl-3-ethylpyrrolidine-2,5-dione; 3-Methyl-3-ethylsuccinimide; Aethosuximide; alpha-Ethyl-alpha-methylsuccinimide; alpha-Methyl-alpha-ethylsuccinimide; Atysmal; Emeside; Ethosuccimide; Ethosuccinimide; Ethosuxide; Ethosuximid; Ethosuximidum; Ethymal; Etosuximida; Etoxin; gamma-Ethyl-gamma-methyl-succinimide; gamma-Methyl-gamma-ethyl-succinimide; Petimid; Petinimid; Petnidan; Suxilep; Suxinutin; Thilopemal; Zarondan; Zarontin; γ-ethyl-γ-methyl-succinimide

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Succinimide; Synthetic Compound

$$$$

  Mrv0541 09051415102D          

 16 16  0  0  0  0            999 V2000
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2835

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C1(CC)C(O)=NC(=S)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=IUJDSEJGGMCXSG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.556804360083625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-4,6-dihydroxy-5-(pentan-2-yl)-2,5-dihydropyrimidine-2-thione

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.5181224396666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
242.338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.797734346882538

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0812382489522787

> <JCHEM_PKA_STRONGEST_BASIC>
-6.155899513941323

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
66.6372

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-4,6-dihydroxy-5-(pentan-2-yl)pyrimidine-2-thione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2835

> <NAME>
Thiopental

> <CAS>
76-75-5

> <SYNONYMS>
(+-)-Thiopental; 2-Thio-5-ethyl-5-sec-pentylbarbituric acid; 5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione; Anestho; Bensulf; Bitaryl; Bitol Sodium; Ekipental; Farmotal; Intraval Sodium; Omexolon; Pental Sodyum; Pentazol; Penthal; Penthiobarbital; Penthotal Sodium; Pentotan; Pentotex; Pentothal; Pentothiobarbital; Ravonal; Sodium Pentothal; Thiomebumal; Thiomebumalum; Thionembutal; Thiopen; Thiopentobarbital; Thiopentobarbitone; Thiopentobarbituric acid; Thiopentone; Tiopental; Tiopentale; Trapanal

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; GABA Modulator; Hypnotic and Sedative; Anesthetic, Intravenous; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415132D          

 25 29  0  0  1  0            999 V2000
   -0.0415   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   -0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    1.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3720   -0.9712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2514   -0.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7940    0.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    1.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  6  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 21 24  1  6  0  0  0
 19 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2837

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1

> <INCHI_KEY>
InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78206433501316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene-4,10-diol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8903292922420443

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
327.4605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.72921326420759

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.864342496681376

> <JCHEM_PKA_STRONGEST_BASIC>
10.70358494827157

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
95.92099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butorphanol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2837

> <NAME>
Butorphanol

> <CAS>
42408-82-2

> <SYNONYMS>
(-)-17-(Cyclobutylmethyl)morphinan-3,14-diol; (-)-Butorphanol; (-)-N-Cyclobutylmethyl-3,14-dihydroxymorphinan; Butaro; Butorfanol; Butorphanol Tartrate; Butorphanolum; Butrum; Stadol; Stadol NS

> <TYPES>
Organic Compound; Amine; Drug; Analgesic, Opioid; Narcotic; Antitussive Agent; Narcotic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400182D          

 74 79  0  0  1  0            999 V2000
   10.0072    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    3.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    3.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994   -3.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -3.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -2.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557   -0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.4973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1440    3.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -2.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0838    1.1445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0497   -0.4992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6189   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -2.5576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4002   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0915    0.3319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8572   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -1.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8033   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.2324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2336    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    2.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297    1.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    0.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    2.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909    1.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    3.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -2.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    4.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    3.6922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    4.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9334   -3.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -3.7795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    0.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308    0.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -0.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23  3  1  6  0  0  0
 23 13  1  0  0  0  0
 24  4  1  0  0  0  0
 24 14  2  0  0  0  0
 25  5  1  6  0  0  0
 26  6  1  1  0  0  0
 27  7  1  1  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 15  1  0  0  0  0
 30 25  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 23  1  0  0  0  0
 37 26  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 39 32  1  0  0  0  0
 40 32  1  0  0  0  0
 40 36  1  0  0  0  0
 41 25  1  0  0  0  0
 41 27  1  0  0  0  0
 42 28  1  0  0  0  0
 42 33  2  0  0  0  0
 43 33  1  0  0  0  0
 44 24  1  0  0  0  0
 45 10  1  1  0  0  0
 45 43  1  0  0  0  0
 46 16  1  0  0  0  0
 46 17  1  0  0  0  0
 47 36  1  4  0  0  0
 47 44  2  0  0  0  0
 48 34  2  0  0  0  0
 48 46  1  0  0  0  0
 49 35  1  0  0  0  0
 49 46  1  0  0  0  0
 50 18  1  0  0  0  0
 50 19  1  0  0  0  0
 50 21  1  0  0  0  0
 51 29  2  0  0  0  0
 37 52  1  6  0  0  0
 38 53  1  1  0  0  0
 54 39  1  0  0  0  0
 55 40  2  0  0  0  0
 56 43  2  0  0  0  0
 57 44  1  0  0  0  0
 58 11  1  0  0  0  0
 30 58  1  1  0  0  0
 59 20  1  0  0  0  0
 59 45  1  0  0  0  0
 60 29  1  0  0  0  0
 41 60  1  6  0  0  0
 61 42  1  0  0  0  0
 61 45  1  0  0  0  0
 62 12  1  0  0  0  0
 63 13  1  0  0  0  0
 64 14  1  0  0  0  0
 65 15  1  0  0  0  0
 66 20  1  0  0  0  0
 23 67  1  6  0  0  0
 25 68  1  6  0  0  0
 26 69  1  1  0  0  0
 27 70  1  1  0  0  0
 30 71  1  1  0  0  0
 37 72  1  6  0  0  0
 38 73  1  1  0  0  0
 41 74  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2838

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C([H])\[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)\C([H])=C(\[H])/C(/[H])=C(C)\C(O)=NC2=C3NC4(CCN(CC(C)C)CC4)N=C3C3=C(C(O)=C(C)C4=C3C(=O)[C@](C)(O4)O1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

> <INCHI_KEY>
InChIKey=ATEBXHFBFRCZMA-DVAZEERGSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.74802459895722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
846.441508846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H62N4O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.2558181111158366

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
847.0047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.1117982371308255

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.28851809637849

> <JCHEM_PKA_STRONGEST_BASIC>
8.441193940878124

> <JCHEM_POLAR_SURFACE_AREA>
209.03999999999996

> <JCHEM_REFRACTIVITY>
233.16620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2838

> <NAME>
Rifabutin

> <CAS>
72559-06-9

> <SYNONYMS>
4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S; 4-N-Isobutylspiropiperidylrifamycin S; Ansamicin; Ansamycin; Ansatipin; Ansatipine; Antibiotic LM 427; Mycobutin; RBT; Ributin; Rifabutina; Rifabutine; Rifabutinum

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Anti-Bacterial Agent; Antibiotic, Antitubercular; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415142D          

 11 11  0  0  0  0            999 V2000
    0.2707    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2839

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(C)OC(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3

> <INCHI_KEY>
InChIKey=VQASKUSHBVDKGU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.386841525137955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
157.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.0266687253333333

> <ALOGPS_LOGS>
-0.07

> <JCHEM_MASS>
157.1671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
37.7242

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethadione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2839

> <NAME>
Paramethadione

> <CAS>
115-67-3

> <SYNONYMS>
Paradione; Parametadiona; Parametadione; Paramethadionum

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415142D          

 30 33  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  4  2  0  0  0  0
 19 16  1  0  0  0  0
 20  5  2  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2840

> <DATABASE_NAME>
t3db

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

> <INCHI_KEY>
InChIKey=PLDUPXSUYLZYBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07224051636034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
437.174867774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26F3N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.965821614666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
437.522

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098118537455

> <JCHEM_PKA_STRONGEST_BASIC>
8.211427951218774

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
117.2676

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluphenazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2840

> <NAME>
Fluphenazine

> <CAS>
69-23-8

> <SYNONYMS>
1-(2-Hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine; 10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine; 10-(3-(2-Hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine; 2-(4-(3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol; 2-(Trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine; 4-(3-(-Trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; 4-(3-(2-(Trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol; 4-(3-(2-Trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; Anatensol; Dapotum D; Fludecasin; Fludecate; Flufenazina; Flumezin; Fluorfenazine; Fluorophenazine; Fluorphenazine; Fluphenazin; Fluphénazine; Fluphenazine Decanoate; Fluphenazinum; Funazine; Lyogen; Lyogen Depot; Lyogen Retard; Metoten; Modecate; Moditen; Moditen Depo; Permitil; Prolixin; Triflumethazine

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415142D          

 22 24  0  0  0  0            999 V2000
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2842

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)

> <INCHI_KEY>
InChIKey=XDDJGVMJFWAHJX-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.74024003988548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.045819935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-hydroxy-5-phenyl-3H-1,4-benzodiazepine-3-carboxylic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.7219331688736794

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
314.723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.585929658178857

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6191994693267815

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2471975763811306

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
83.4312

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mendon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2842

> <NAME>
Clorazepate

> <CAS>
23887-31-2

> <SYNONYMS>
7-chloro-2,3-dihydro-2,2-Dihydroxy-5-phenyl-1H-1,4-benzodiazepine-3-carboxylic acid; Anksen; Calner; Cloranxen; Clorazepatum; Clorazepic acid; Clozene; Dipot; Flulium; Gen-xene; Justum; Manotran; Medipax; Mendon; Polizep; Tencilan; Trancap; Transene; Tranxen; Tranxène; Tranxene T-Tab; Tranxilene; Tranxilium; Zetran-5

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anticonvulsant; Anti-Anxiety Agent; GABA Modulator; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415152D          

 34 38  0  0  0  0            999 V2000
   -2.6462   -5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    3.6611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26  4  2  0  0  0  0
 27  5  2  0  0  0  0
 27 26  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  4  0  0  0
 30 28  2  0  0  0  0
 31 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34  1  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2844

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(CCN2CCC(CC2)N=C2NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)

> <INCHI_KEY>
InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.41329427431401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
458.248189839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H31FN4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-imine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.152790563333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
458.5703

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.212438118963151

> <JCHEM_POLAR_SURFACE_AREA>
40.10000000000001

> <JCHEM_REFRACTIVITY>
137.29429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astemizole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2844

> <NAME>
Astemizole

> <CAS>
68844-77-9

> <SYNONYMS>
1-(P-Fluorobenzyl)-2-((1-(2-(P-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole; 1-(P-Fluorobenzyl)-2-((1-(P-methoxyphenethyl)-4-piperidyl)amino)benzimidazole; Acemiz; Alerkin; Astemison; Astemizol; Astémizole; Astemizolum; Astesen; Hismanal; Histalong; Lergibrumizol; Stemiz

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204522D          

 65 66  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 41  1  4  0  0  0
 43 44  2  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 55 54  1  4  0  0  0
 55 56  2  0  0  0  0
  6 56  1  0  0  0  0
 10 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  2 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2847

> <DATABASE_NAME>
t3db

> <SMILES>
CC1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=C2)C(O)=O)C(O)C(N)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16-

> <INCHI_KEY>
InChIKey=ZDFDJJJGIRGMBE-UZHOVVQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
100.27871065767607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
925.503499979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H75NO17

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-2.666154540022299

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
926.0949

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.651951568418127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6208467022216593

> <JCHEM_PKA_STRONGEST_BASIC>
9.11381640698386

> <JCHEM_POLAR_SURFACE_AREA>
327.45

> <JCHEM_REFRACTIVITY>
245.17500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2847

> <NAME>
Nystatin

> <CAS>
1400-61-9

> <SYNONYMS>
Adiclair; Afunginal; Biofanal; Candacide; Candermil; Candex; Candidias; Candistat; Candistin; Canstat; Cazetin; Diaper NZ; Dipni; Enystin; Fukangning; Fungatin; Fungicidin Leciva; Fungistin; Fungostatin; Funistatin; Gynostatin; Kandistatin; Kenalon; Lederlind; Ledernyst; Lystin; Mycostatin; Nilstat; Nistatina; Nyaderm; Nyamyc; NYS; Nystan; Nystatine; Nystatinum; Nystop; Pedi-Dri

> <TYPES>
Organic Compound; Amine; Ester; Drug; Anti-Bacterial Agent; Antifungal Agent; Metabolite; Ionophore; Synthetic Compound

$$$$

  Mrv0541 09101416142D          

 26 27  0  0  0  0            999 V2000
    6.0474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    1.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 18  2  1  1  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  1  0  0  0
 23  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 25  1  6  0  0  0
 18 26  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2848

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CN(C)C)[C@@](CC1=CC=CC=C1)(OC(=O)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/s2

> <INCHI_KEY>
InChIKey=XLMALTXPSGQGBX-PEODTPIXNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91944115637516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
339.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.902155232666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
339.4712

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.517055044851146

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
102.8806

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levopropoxyphene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2848

> <NAME>
Propoxyphene

> <CAS>
469-62-5

> <SYNONYMS>
Abalgin; D-Propoxyphene; Dacoton; Darvon; Darvon-N; Deprancol; Depronal; Destropropossifene; Dextropropoxifeno; Dextropropoxyphen; Dextropropoxyphene; Dextropropoxyphene-M; Dextropropoxyphenum; Dextroproxifeno; Dolene; Doloxene

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Analgesic; Analgesic, Opioid; Narcotic; Antitussive Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416142D          

 23 25  0  0  1  0            999 V2000
   -2.8110    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613    0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0285    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.4092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3456   -0.6365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0419    0.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    0.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    2.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  1  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19  4  1  1  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2850

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC3=C(C=C(O)C=C3)[C@](C)(CCN1CC=C(C)C)[C@@]2([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1

> <INCHI_KEY>
InChIKey=VOKSWYLNZZRQPF-GDIGMMSISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.459230548768566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0²,⁷]trideca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.8936200460770922

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
285.4238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.42161974255917

> <JCHEM_PKA_STRONGEST_BASIC>
9.570601535132962

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
89.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentazocine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2850

> <NAME>
Pentazocine

> <CAS>
359-83-1

> <SYNONYMS>
Fortal; Fortral; Fortwin; L-Pentazocine; Pangon; Pentagin; Pentazocaine; Pentazocin; Pentazocina; Pentazocinum; Sosegon; Stopain; Talwin; Talwin PX

> <TYPES>
Organic Compound; Amine; Drug; Adjuvant, Anesthesia; Analgesic, Opioid; Narcotic; Narcotic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415172D          

 26 29  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -4.1928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2852

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

> <INCHI_KEY>
InChIKey=PHLBKPHSAVXXEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.276684421034474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.151288058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22ClN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.1318566039999984

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
371.864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044246802013

> <JCHEM_POLAR_SURFACE_AREA>
42.39

> <JCHEM_REFRACTIVITY>
105.8796

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trazodone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2852

> <NAME>
Trazodone

> <CAS>
19794-93-5

> <SYNONYMS>
2-(3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one; Beneficat; Deprax; Desirel; Desyrel; Desyrel Dividose; Mesyrel; Molipaxin; Oleptro; Thombran; Trazodona; Trazodonum; Trazorel; Trialodine; Trittico

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Anti-Anxiety Agent; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051415172D          

 11 10  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  4  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2853

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)=NCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

> <INCHI_KEY>
InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.149445772302997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
181.040878535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-sulfopropyl)ethanimidic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.3017924577587263

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
181.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.028683625191081

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1809649532123005

> <JCHEM_PKA_STRONGEST_BASIC>
5.995824005862353

> <JCHEM_POLAR_SURFACE_AREA>
86.96000000000001

> <JCHEM_REFRACTIVITY>
39.436

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-sulfopropyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2853

> <NAME>
Acamprosate

> <CAS>
77337-76-9

> <SYNONYMS>
3-(Acetylamino)propanesulphonic acid; 3-Acetamido-1-propanesulfonic acid; Acamprosato; Acamprosatum; Acamprosic acid; Campral; N-acetyl homotaurine; N-Acetylhomotaurine; Regtect

> <TYPES>
Organic Compound; Amine; Amide; Drug; Alcohol Deterrent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416142D          

 96103  0  0  0  0            999 V2000
  -15.9609   -5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6638   -4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6414    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1935    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4781   -7.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944   -5.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8345    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9385   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9261   -6.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6660   -6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5176   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9926   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0545    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7726   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4406    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5025    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6050    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2695    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2232   -8.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2089   -5.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6019   -5.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8766   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3516   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8147   -2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0816    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7398   -3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1212    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6614   -7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9729   -3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3365    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4089   -5.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7996   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0696   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5795   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1316   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3365    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6955    0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4702   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4702   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4255    2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1810   -6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0499   -4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8516    2.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970    3.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9880   -5.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6093    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4239   -8.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5296    2.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6909   -4.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3938   -3.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5868   -3.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
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 22 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2855

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(N=C(O)C(CC1=CC2=CC=CC=C2C=C1)N=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(CO)N=C(O)C(CC1=CNC2=CC=CC=C12)N=C(O)C(CC1=CN=CN1)N=C(O)C1CCC(O)=N1)C(O)=NC(CCCNC(N)=N)C(=O)N1CCCC1C(O)=NCC(O)=N

> <INCHI_IDENTIFIER>
InChI=1/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)

> <INCHI_KEY>
InChIKey=RWHUEXWOYVBUCI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
139.03390662427478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
1321.635625827

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C66H83N17O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-carbamimidamido-1-{2-[(C-hydroxycarbonimidoylmethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxy-3-(naphthalen-2-yl)propylidene}amino)-4-methylpentanimidic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
3.6737081398319704

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
1322.4713

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.235853350366842

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8011591806581793

> <JCHEM_PKA_STRONGEST_BASIC>
11.895239511168835

> <JCHEM_POLAR_SURFACE_AREA>
504.5300000000003

> <JCHEM_REFRACTIVITY>
373.9930999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-carbamimidamido-1-{2-[(C-hydroxycarbonimidoylmethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(3H-imidazol-4-yl)propylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxy-3-(naphthalen-2-yl)propylidene}amino)-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2855

> <NAME>
Nafarelin

> <CAS>
76932-56-4

> <SYNONYMS>
Nafarelil; Nafarelin acetate; Nafarelina; Nafaréline; Nafarelinum; Nasanyl; Synarel; Synarela; Synrelina

> <TYPES>
Organic Compound; Amine; Amide; Drug; Metabolite; Antiendometriotic Agent; Fertility Agent, Female; Gonadotropin-Releasing Hormone; Synthetic Compound; Gonadotropin-releasing hormone agonist

$$$$

  Mrv0541 09051414482D          

 20 21  0  0  0  0            999 V2000
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
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 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2856

> <DATABASE_NAME>
t3db

> <SMILES>
CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

> <INCHI_KEY>
InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07121613757641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.135447621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7419288613400098

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
295.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.140195724720286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244987975521886

> <JCHEM_PKA_STRONGEST_BASIC>
9.536988551879368

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
82.08419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sumatriptan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2856

> <NAME>
Sumatriptan

> <CAS>
103628-46-2

> <SYNONYMS>
(3-[2-(dimethylamino)Ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide; 1-[3-(2-Dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide; 3-(2-(dimethylamino)Ethyl)-N-methyl-1H-indole-5-methanesulfonamide; 3-[2-(dimethylamino)Ethyl]-N-methylindole-5-methanesulfonamide; Adracon; ALSUMA; Altaxa; Apigrane; Boots Pharmacy Migraine Relief; Cinie; Frimig; Illument; Imigen; Imigran; Imigran mite; Imigran Radis; Imigran Recovery; Imigrane; Imitrex; Imitrex Oral; Migralgin; Migraneitor; Nazdav; NP101; Sapphirex; Sumatran; Sumatriptan Succinate; Sumatriptanum; Sumax; Suminat; triptan; Youshu; ZECUITY

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Vasoconstrictor Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin 5-HT1 Receptor Agonist; Serotonin Receptor Agonist

$$$$

  Mrv0541 09101416142D          

 23 26  0  0  1  0            999 V2000
    1.9134   -3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.6372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8637   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8039   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -0.9767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7548   -3.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    0.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  6  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 12 19  1  6  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 12 22  1  1  0  0  0
 14 23  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2857

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12C[C@@]([H])(O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1

> <INCHI_KEY>
InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.423185222094364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6(17),7,9,15-tetraen-14-ol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.163042803666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
287.3535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810376678600381

> <JCHEM_PKA_STRONGEST_BASIC>
8.90951741506554

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
82.30490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galantamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2857

> <NAME>
Galantamine

> <CAS>
357-70-0

> <SYNONYMS>
(-)-Galanthamine; Galanthamine; Galanthamine hydrobromide; Lycoremine; Nivalin; Razadyne; Reminyl

> <TYPES>
Organic Compound; Amine; Ether; Drug; Cholinesterase Inhibitor; Nootropic Agent; Parasympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400212D          

 25 28  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2858

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
InChIKey=KLBQZWRITKRQQV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10376124875269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.153740222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.469305906000001

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
370.575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.927985751271668

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
113.52259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioridazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2858

> <NAME>
Thioridazine

> <CAS>
50-52-2

> <SYNONYMS>
10-[2-(1-Methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine; 2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine; 3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine; Aldazine; Mallorol; Malloryl; Meleril; Mellaril; Mellaril-S; Mellerets; Mellerette; Melleretten; Melleril; Novoridazine; Orsanil; Ridazin; Ridazine; Sonapax; Thioridazin; Thioridazine Chloride; Thioridazinum; Thioril; Tioridazina

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415222D          

 23 26  0  0  0  0            999 V2000
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  2  0  0  0  0
 15  8  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2859

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=DDLIGBOFAVUZHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.713979933184476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
325.078203343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClFN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.9731406920000003

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
325.767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.571590140482956

> <JCHEM_POLAR_SURFACE_AREA>
30.18

> <JCHEM_REFRACTIVITY>
99.4297

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
midazolam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2859

> <NAME>
Midazolam

> <CAS>
59467-70-8

> <SYNONYMS>
Anquil; Benzosed; Buccolam; Dalam; Damizol; Dea No. 2884; Demizolam; Doricum; Dormicum; Dormid; Dormipron; Dormire; Dormitol; Dormixal; Dormonid; Drimnorth; Epistatus; Flormidal; Fulsed; Fulsed Injection; Garen; Gobbizolam; Hipnazolam; Hipnoz; Hypnofast; Hypnovel; Ipnovel; Midazolam Base; Midazolamum; Nocturna; Setam; Talentum; Terap; Versed

> <TYPES>
Organic Compound; Organochloride; Organofluoride; Drug; Adjuvant, Anesthesia; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Anesthetic, Intravenous; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400222D          

 27 29  0  0  0  0            999 V2000
    0.7477   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -3.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -3.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5596   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789   -2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915   -1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -4.1245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    0.0567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -0.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -2.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201   -1.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -0.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2860

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

> <INCHI_KEY>
InChIKey=SAADBVWGJQAEFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.196868964590244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.151368285

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23ClFN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.951048935333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
387.878

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.71035223145298

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
107.54459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2860

> <NAME>
Flurazepam

> <CAS>
17617-23-1

> <SYNONYMS>
Dalmadorm; Dalmadorm medium; Dalmane; Felison; Flunox; Flurazepam HCL; Flurazepamum; Insumin; Sompan; Valdorm

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Amide; Drug; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416142D          

 43 47  0  0  1  0            999 V2000
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5819    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    1.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692    2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  1  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 11  1  6  0  0  0
 14 28  1  1  0  0  0
 29 11  2  0  0  0  0
 22 30  1  6  0  0  0
 31 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 26  1  0  0  0  0
 27 35  1  1  0  0  0
 36  3  1  0  0  0  0
 36 15  1  0  0  0  0
 37 10  1  0  0  0  0
 37 17  1  0  0  0  0
 16 38  1  1  0  0  0
 17 38  1  6  0  0  0
 10 39  1  6  0  0  0
 14 40  1  6  0  0  0
 16 41  1  6  0  0  0
 17 42  1  1  0  0  0
 22 43  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2861

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(N)C[C@]([H])(O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(C)=O)O[C@@]([H])(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

> <INCHI_KEY>
InChIKey=STQGQHZAVUOBTE-VGBVRHCVSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.655219348281186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
527.179146153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3442495823464558

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
527.5199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.92633388996936

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996109102168034

> <JCHEM_PKA_STRONGEST_BASIC>
9.174487315181425

> <JCHEM_POLAR_SURFACE_AREA>
185.83999999999997

> <JCHEM_REFRACTIVITY>
132.89149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daunorubicin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2861

> <NAME>
Daunorubicin

> <CAS>
20830-81-3

> <SYNONYMS>
(+)-Daunomycin; (8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione; Acetyladriamycin; Cerubidin; Cerubidine; Daunoblastin; Daunoblastina; Daunomycin; Daunorrubicina; Daunorubicina; Daunorubicine; Daunorubicinum; DaunoXome; Leukaemomycin C; Maxidauno; Rubidomycin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent; Antibiotic; Antibiotic, Antineoplastic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400222D          

 16 18  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -2.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2862

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.994297685062044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.018893678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8ClN5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.0246730729999998

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
253.711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.494660778520407

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
64.76639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tizanidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2862

> <NAME>
Tizanidine

> <CAS>
51322-75-9

> <SYNONYMS>
5-Chloro-4-(2-imidazolin-2-ylamino)-2,1,3-benzothiadiazole; 5-chloro-4-(2-imidazolin-4-on-2-ylamino)-2,1,3-benzothiadiazole; Cimbrar; Musant; Myores; Navizan; Relaxkov; Sirdalid; Sirdalud; Sirdalud MR; Sizolan; Spaslax; Telzanine; Ternelin; Tizadin; Tizaflex; Tizalud; Tizan; Tizanidin; Tizanidina; Tizanidinum; Zanaflex; Zanpeak; Zitanid

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Adrenergic alpha-Agonist; Muscle Relaxant; Muscle Relaxant, Central; Anticonvulsant; Analgesic; Parasympatholytic; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound; Neuromuscular Agent; Adrenergic alpha-2 Receptor Agonist

$$$$

  Mrv0541 09101416152D          

 27 32  0  0  1  0            999 V2000
    0.6370   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0287    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1579    1.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    0.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    3.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  1  1  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 20 24  1  1  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 15 26  1  6  0  0  0
 18 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2864

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1

> <INCHI_KEY>
InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06771467536297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.162708229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.3626752317227262

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
341.4009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580740243335221

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.106067349060842

> <JCHEM_PKA_STRONGEST_BASIC>
8.883372894077349

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
91.50149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naltrexone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2864

> <NAME>
Naltrexone

> <CAS>
16590-41-3

> <SYNONYMS>
17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one; 17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one; Abernil; Adepend; Antaxon; Antaxone; Arrop; Celupan; Depade; Dependex; MorViva; N-Cyclopropylmethyl-14-hydroxydihydromorphinone; N-Cyclopropylmethylnoroxymorphone; Nalerona; Nalorex; Naltax; Naltrekson; Naltrexon; Naltrexona; Naltrexonum; Narcoral; Neksi; Nemexin; Opizone; PTI-555; Revez; Revia; Trexan; Vivitrex; Vivitrol

> <TYPES>
Organic Compound; Amine; Ether; Drug; Central Nervous System Depressant; Anti-Craving Agent; Appetite Depressant; Narcotic Antagonist; Metabolite; Alcohol Antagonist; Depressant; Opiate Antagonist; Synthetic Compound

$$$$

  Mrv0541 09061400232D          

 27 29  0  0  0  0            999 V2000
    5.8893    5.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    5.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    6.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    5.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    5.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    4.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    4.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    3.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    4.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  2  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2865

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3

> <INCHI_KEY>
InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.15630857570139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.202798904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(methoxymethyl)-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl]-N-phenylpropanamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.6051731266666662

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
386.551

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.864673025343079

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
111.4159

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sufentanil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2865

> <NAME>
Sufentanil

> <CAS>
56030-54-7

> <SYNONYMS>
Chronogesic; Disufen; Fastfen; N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenylpropanamide; N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidyl)propionanilide; Sufenta; Sufenta Forte; Sufenta mite; Sufentanil Citrate; Sufentanilo; Sufentanilum; Sufentanyl; Sufentil; Zuftil

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Adjuvant, Anesthesia; Analgesic, Opioid; Narcotic; Opiate Agonist; Anesthetic, Intravenous; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400232D          

 18 19  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2866

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=SYTBZMRGLBWNTM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.277796187128473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
244.089957865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13FO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-fluoro-4-phenylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.943907682

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
244.2609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.421757643734796

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.29270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurbiprofen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2866

> <NAME>
Flurbiprofen

> <CAS>
5104-49-4

> <SYNONYMS>
(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid; 2-(2-Fluorobiphenyl-4-yl)propanoic acid; 2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid; 3-Fluoro-4-phenylhydratropic acid; Acustop Cataplasma; Adofeed; Ansaid; Antadys; Cebutid; FLP; Flurbiprofene; Flurbiprofeno; Flurbiprofenum; Flurofen; Froben; Froben Sr; Ocufen; Ocuflur; S-flurbiprofen; Stayban; Strefen; Strepfen; Strepsils; Strepsils Intensive; TransAct; Urbifen; Zepolas

> <TYPES>
Organic Compound; Organofluoride; Drug; Anti-Inflammatory Agent; Analgesic; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Metabolite; Carbonic Anhydrase Inhibitor; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 21 24  0  0  1  0            999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 13 21  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2867

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1

> <INCHI_KEY>
InChIKey=VMWNQDUVQKEIOC-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48992813734872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-3,4-diol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.8666352302639715

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
267.3224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.675522487307173

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.25906463229493

> <JCHEM_PKA_STRONGEST_BASIC>
7.801276862910842

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.98809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apomorphine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2867

> <NAME>
Apomorphine

> <CAS>
41372-20-7

> <SYNONYMS>
(-)-10,11-Dihydroxyaporphine; (6AR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol; (R)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol; (−)-10,11-dihydroxyaporphine; Apokyn; Apomorfin; Apomorphin; Apomorphine Hydrochloride Hemihydrate; Apomorphinium Chloride Hemihydrate; Apormorphine; Ixense; L-Apomorphine; R-(-)-Apomorphine; R-(−)-apomorphine; Spontane; Uprima; VR-040; VR-400; VR004

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 26 29  0  0  1  0            999 V2000
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  6  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  2  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  1  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2868

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(COC2=CC3=C(OCO3)C=C2)CNCC[C@@]1([H])C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1

> <INCHI_KEY>
InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.539746991885224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.142721716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20FNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.1482486886666656

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
329.3654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774978204323723

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
88.02369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paroxetine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2868

> <NAME>
Paroxetine

> <CAS>
61869-08-7

> <SYNONYMS>
(-)-(3S,4R)-4-(P-Fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine; (3S-trans)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine; Aropax; Brisdelle; Paroxetina; Paroxetinum; Paxil; Paxil CR; PAXILCR; Pexeva; Sereupin; Seroxat; Seroxat CR

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Food Toxin; Antidepressant; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09061400242D          

 17 17  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2869

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

> <INCHI_KEY>
InChIKey=MFDFERRIHVXMIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.329341672314303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.880057257666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
236.3101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552083859328

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
70.30000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2869

> <NAME>
Procaine

> <CAS>
59-46-1

> <SYNONYMS>
2-Diethylaminoethyl p-aminobenzoate; 4-Aminobenzoic acid 2-diethylaminoethyl ester; beta-(Diethylamino)ethyl 4-aminobenzoate; beta-(Diethylamino)ethyl P-aminobenzoate; Novocain; Novocaine; p-Aminobenzoic acid 2-diethylaminoethyl ester; Procaina; Procaine HCl; Procainum; Vitamin H3; β-(diethylamino)ethyl 4-aminobenzoate; β-(diethylamino)ethyl p-aminobenzoate

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400242D          

 22 24  0  0  0  0            999 V2000
    2.7795    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406    3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    3.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    1.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    1.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2870

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3

> <INCHI_KEY>
InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31747474615915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.209598842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-2-methylpropyl)dimethylamine

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.7578923536666675

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
294.4338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368596207449

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.02199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimipramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2870

> <NAME>
Trimipramine

> <CAS>
739-71-9

> <SYNONYMS>
10,11-dihydro-N,N,beta-Trimethyl-5H-dibenz[b,F]azepine-5-propanamine; 5-(gamma-dimethylamino-beta-Methylpropyl)-10,11-dihydro-5H-dibenzo[b,F]azepine; 5-[3-(dimethylamino)-2-Methylpropyl]-10,11-dihydro-5H-dibenz[b,F]azepine; beta-Methylimipramine; Herphonal; RP-7162; Sapilent; Stangyl; Surmontil; Trimeprimina; Trimeprimine; Trimeproprimine; Trimidura; Trimineurin; Trimipramina; Trimipraminum; Tripress; Tydamine

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Antidepressant; Norepinephrine Reuptake Inhibitor; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09061400242D          

 28 31  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  6  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2874

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3

> <INCHI_KEY>
InChIKey=OCJYIGYOJCODJL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.45596626539248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.186276581

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.387941532333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
390.948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.160772842506658

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
119.39219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meclizine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2874

> <NAME>
Meclizine

> <CAS>
569-65-3

> <SYNONYMS>
Antivert; Bonamine; Bonine; Chiclida; Dramamine; Meclicot; Meclozine; Navicalm; Nevidoxine; Postafen; Sea-Legs

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antiemetic; Anti-Allergic Agent; Histamine H1 Antagonist; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400242D          

 15 16  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2875

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)OC1=CC2=C(NC(=N)S2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

> <INCHI_KEY>
InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.484770660270105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
234.007468097

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5F3N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-imine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.433287562666667

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
234.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.95527567575105

> <JCHEM_POLAR_SURFACE_AREA>
45.11

> <JCHEM_REFRACTIVITY>
58.2498

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riluzol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2875

> <NAME>
Riluzole

> <CAS>
1744-22-5

> <SYNONYMS>
Fanizan; Laidec; Lizolorol; Lizorolol; Rilustad; Rilutek; Riluzol; Riluzolum; Sclefic; Xie Yi Li; Zolerilis

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Anticonvulsant; Excitatory Amino Acid Antagonist; Neuroprotective Agent; Anesthetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415442D          

 19 20  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2876

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)

> <INCHI_KEY>
InChIKey=YFGHCGITMMYXAQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.041476589279753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.35

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-diphenylmethanesulfinylethanimidic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
-0.292485593430577

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
273.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5129236852182713

> <JCHEM_PKA_STRONGEST_BASIC>
12.708392418676235

> <JCHEM_POLAR_SURFACE_AREA>
61.15

> <JCHEM_REFRACTIVITY>
88.32520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
modafinil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2876

> <NAME>
Modafinil

> <CAS>
68693-11-8

> <SYNONYMS>
Alertec; Alertex; Aspendos; Forcilin; Mentix; Modafinilo; Modafinilum; Modasomil; Modavigil; Moderateafinil; Modiodal; Provake; Provigil; Resotyl; Sparlon; Stavigile; Vigicer; Vigil; Zalux

> <TYPES>
Organic Compound; Amine; Amide; Drug; Central Nervous System Agent; Central Nervous System Stimulant; Anorexigenic Agent; Appetite Depressant; Stimulant; Neuroprotective Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 12 13  0  0  1  0            999 V2000
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    2.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600    1.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 11  8  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2881

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(N)CC1([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m1/s1

> <INCHI_KEY>
InChIKey=AELCINSCMGFISI-YGPZHTELSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.509406126975842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-phenylcyclopropan-1-amine

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.338882470333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
133.1903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.622454981560159

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
41.6966

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tranylcypromine sulfate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2881

> <NAME>
Tranylcypromine

> <CAS>
155-09-9

> <SYNONYMS>
Jatrosom; Parnate; Tranilcipromina; Transamine; Tranylcypromin; Tranylcyprominum

> <TYPES>
Organic Compound; Amine; Drug; Anti-Anxiety Agent; Antidepressant; Metabolite; Monoamine Oxidase Inhibitor; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09051415442D          

 10  9  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2882

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)OC(Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

> <INCHI_KEY>
InChIKey=PIWKPBJCKXDKJR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.72724648383813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
183.971433418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2ClF5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.8359380043333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
184.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.715466341834886

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.038999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflurane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2882

> <NAME>
Isoflurane

> <CAS>
26675-46-7

> <SYNONYMS>
1-chloro-2,2,2-Trifluoroethyl difluoromethyl ether; Aerrane; Ethane; Forane; Forene; Isocane; Isoflurano; Isofluranum; Isorane; Terrell

> <TYPES>
Organic Compound; Organochloride; Organofluoride; Drug; Anesthetic, Inhalation; General Anesthetic; Anesthetic; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 28 28  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2884

> <DATABASE_NAME>
t3db

> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <INCHI_KEY>
InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43549901169925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.014367711

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
300.4351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.996647744997455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.79079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tretinoin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2884

> <NAME>
9-cis-Retinoic acid

> <CAS>
302-79-4

> <SYNONYMS>
(all-e)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; 15-Apo-beta-caroten-15-oate; 15-Apo-beta-caroten-15-oic acid; 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ecl); 9-cis-Retinoate; 9-cis-Tretinoin; 9-Retinoate; 9-Retinoic acid; Aberel; Aberela; AGN 100335; Airol; Aknoten; Alitretinoin; all trans Retinoic acid; all trans-Retinoic acid; all-(e)-Retinoic acid; All-trans- Vitamin A1 acid; All-trans-b-retinoate; All-trans-b-retinoic acid; All-trans-beta-retinoate; All-trans-beta-retinoic acid; all-trans-Retinoic acid; all-trans-Tretinoin; All-trans-vitamin a acid; all-trans-Vitamin a1 acid; alpha-Vitaminsyre; Amnesteem; ATRA; Atragen; Atralin; Avita; Avitoin; B-Retinoate; B-Retinoic acid; beta-Retinoate; beta-Retinoic acid; Claravis; Dermairol; Effederm; Epi-aberel; Eudyna; Isotretinoin retinoate; Isotretinoin retinoic acid; Kétrel; Panretin; Panretin gel; Panretyn; Panrexin; Refissa; Renova; Retacnyl; Retin a; Retin-a; Retin-a micro; Retinoate; Retinoic acid; Retinova; Retionic acid; Retisol-a; Ro 1-5488; Solage; Sotret; Stieva-a; Trans-retinoate; Trans-retinoic acid; trans-Vitamin a acid; Tretin m; Tretin-X; TRETIN.X; Tretinoin; Tretinoin/all-trans retinoate; Tretinoin/all-trans retinoic acid; Tretinoina; Trétinoïne; Tretinoinum; Tretinon; Vesanoid; Vesnaroid; Vitamin A acid; Vitinoin

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Antineoplastic Agent; Metabolite; Nutraceutical; Cell Stimulant and Proliferant; Keratolytic Agent; Synthetic Compound

$$$$

  Mrv0541 09051415452D          

 26 28  0  0  0  0            999 V2000
    1.3089    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    3.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
 26  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2886

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCN(C)C)=C1/C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

> <INCHI_KEY>
InChIKey=JBIMVDZLSHOPLA-LSCVHKIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47942821958093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl]acetic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.7462555190676776

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
337.4122

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784030527994329

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738756803887

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
109.55239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
patanol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2886

> <NAME>
Olopatadine

> <CAS>
113806-05-6

> <SYNONYMS>
Alchek; Alerchek; Allelock; Olopatadin; Olopatadina; Olopatadinum; Opatanol; Pataday; Patanase; Patanol; Patanol S

> <TYPES>
Organic Compound; Amine; Ether; Drug; Anti-Inflammatory Agent, Non-Steroidal; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine H1 Antagonist; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 10151413552D          

 18 21  0  0  0  0            999 V2000
    3.3484    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2050   -0.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9987    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    1.5415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.1439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    2.3992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -1.0167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    0.7621    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -0.0260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  1  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0024

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)[C@]2(Cl)C3C4CC(C=C4)C3[C@@]1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4?,5?,6?,7?,10-,11+

> <INCHI_KEY>
InChIKey=QBYJBZPUGVGKQQ-LYSYVJQENA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
30.84512028943341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.875716498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.729266718666667

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MASS>
364.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.75679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0024

> <NAME>
Aldrin

> <CAS>
309-00-2

> <SYNONYMS>
Aldocit; Aldrex; Aldrex 30; Aldrex 40; Aldrin dust; Aldrin-r; Aldrite; Aldron; Aldrosol; Algran; Altox; Drinox; Hexachlorohexahydro-endo, exo-dimethanonaphthalene; Hexachlorohexahydro-endo,exo-dimethanonaphthalene; Hexachlorohexahydro-endo-exo-dimethanonaphthalene; HHDN; HHPN; Kortofin; Murald; Octalene; Seedrin; Soilgrin; Tatuzinho; Tipula

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Pollutant; Synthetic Compound

$$$$

  Mrv0541 09051415462D          

 24 26  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2888

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CC(C)N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3

> <INCHI_KEY>
InChIKey=UVOIBTBFPOZKGP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73126187554755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
340.16093409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.545754217333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
340.482

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.642541283536723

> <JCHEM_PKA_STRONGEST_BASIC>
8.317651802144145

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
103.53459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiomazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2888

> <NAME>
Propiomazine

> <CAS>
362-29-8

> <SYNONYMS>
10-(2-Dimethylaminopropyl)-2-propionylphenothiazine; 2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine; 3-Propionyl-10-dimethylaminoisopropylphenothiazine; Dorevan; Dorevane; Indorm; Largon; Propavan; Propiomazin; Propiomazina; Propiomazinum; Serentin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antiemetic; Hypnotic and Sedative; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415462D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2889

> <DATABASE_NAME>
t3db

> <SMILES>
NNCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2

> <INCHI_KEY>
InChIKey=RMUCZJUITONUFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.805180864683757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-phenylethyl)hydrazine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.2030200426666668

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
136.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.552264894779207

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
54.2633

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenelzine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2889

> <NAME>
Phenelzine

> <CAS>
51-71-8

> <SYNONYMS>
Alazine; Fenelzina; Margyl; Monofen; Nardelzine; Nardil; Phenelzin; Phénelzine; Phenelzine Sulfate; Phenelzinum; β-Phenylethylhydrazine

> <TYPES>
Organic Compound; Amine; Hydrazine; Drug; Antidepressant; Metabolite; Monoamine Oxidase Inhibitor; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09101416152D          

 28 30  0  0  0  0            999 V2000
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  3  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2892

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

> <INCHI_KEY>
InChIKey=NCEXYHBECQHGNR-QZQOTICOSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.351818781357764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.068490268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14N4O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.937434786830155

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
398.393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.746071734284534

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.297738885179465

> <JCHEM_PKA_STRONGEST_BASIC>
2.4018806904923524

> <JCHEM_POLAR_SURFACE_AREA>
141.31

> <JCHEM_REFRACTIVITY>
104.60289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfasalazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2892

> <NAME>
Sulfasalazine

> <CAS>
599-79-1

> <SYNONYMS>
2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid; 2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid; 4-(Pyridyl-2-amidosulfonyl)-3'-carboxy-4'-hydroxyazobenzene; 5-((P-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid; 5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid; 5-(P-(2-Pyridylsulfamyl)phenylazo)salicylic acid; Asasurfan; Azopyrin; Azulfdidina; Azulfidine; Azulfin; Bomecon; Colo-Pleon; Disalazin; Eminapyrin; Flogostop; Iwata; Lanofen; Lazafin; Pleon; Pyralin EN; Reumazin; Saaz; Saaz-DS; Salasopyrine; Salazar; Salazidin; Salazine; Salazopirina; Salazoprin; Salazopyrin; Salazopyrin EN; Salazopyrin EN-Tabs; Salazosulfapiridina; Salazosulfapyridine; Salazosulfapyridinum; Salicylazosulfapyridine; Sulcolon; Sulfacol; Sulfasalazin; Sulfasalazina; Sulfasalazinum; Sulphasalazine; Weiliufen; Zopyrin

> <TYPES>
Organic Compound; Amide; Drug; Anti-Infective Agent; Antirheumatic Agent; Anti-Inflammatory Agent, Non-Steroidal; Gastrointestinal Agent; Metabolite; Sulfonamide; Synthetic Compound

$$$$

  Mrv0541 09051415482D          

 24 26  0  0  0  0            999 V2000
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    3.9476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    2.7817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    3.9913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  2  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2893

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2

> <INCHI_KEY>
InChIKey=WYCLKVQLVUQKNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.58339931150207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.059025338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12ClF3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.0311828043333335

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
352.738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.878327984730664

> <JCHEM_PKA_STRONGEST_BASIC>
2.3251494399058754

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.26200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2893

> <NAME>
Halazepam

> <CAS>
23092-17-3

> <SYNONYMS>
Alapryl; Halazepamum; Pacinone; Paxipam

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Amide; Drug; Muscle Relaxant; Anti-Anxiety Agent; Benzodiazepine; Hypnotic and Sedative; Metabolite; Synthetic Compound; Neuromuscular Agent

$$$$

  Mrv0541 09051415492D          

 30 32  0  0  0  0            999 V2000
    6.2822   -6.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198   -4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -6.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -5.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476   -4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826   -4.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3474   -5.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943   -4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325   -5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   -5.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4676   -4.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -4.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7783   -3.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  2  0  0  0  0
 29 20  2  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2894

> <DATABASE_NAME>
t3db

> <SMILES>
CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

> <INCHI_KEY>
InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.65717857181657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.25358892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.8073737583333327

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
416.5172

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.504330578668864

> <JCHEM_POLAR_SURFACE_AREA>
81.05000000000001

> <JCHEM_REFRACTIVITY>
118.592

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alfentanil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2894

> <NAME>
Alfentanil

> <CAS>
71195-58-9

> <SYNONYMS>
Alfenta; Alfentanilum; Alfentanyl; N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide; Rapifen

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Analgesic; Analgesic, Opioid; Narcotic; Opiate Agonist; Anesthetic; Anesthetic, Intravenous; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415492D          

 21 21  0  0  0  0            999 V2000
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2896

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

> <INCHI_KEY>
InChIKey=KCLANYCVBBTKTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5538979364697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.194342708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.601716341666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
294.3892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552253097953

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
86.03579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proparacaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2896

> <NAME>
Proparacaine

> <CAS>
499-67-2

> <SYNONYMS>
Ak-Taine; Alcaine; Diocaine; Ocu-Caine; Ophthaine; Ophthetic; Prossimetacaina; Proximetacaina; Proximetacainum; Proxymetacaine; Proxymetacainum; Spectro-Caine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Anesthetic, Local; Metabolite; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 23 25  0  0  0  0            999 V2000
    4.8011    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.0580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  4  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2899

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(C(O)=NC2=NC=C(C)S2)=C(O)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)

> <INCHI_KEY>
InChIKey=ZRVUJXDFFKFLMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.45932093951707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
351.034747299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2H-1λ⁶,2-benzothiazine-3-carboximidic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.3280380310000006

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
351.401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.6692541802119605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8658419466885374

> <JCHEM_PKA_STRONGEST_BASIC>
0.8482812339338136

> <JCHEM_POLAR_SURFACE_AREA>
103.09

> <JCHEM_REFRACTIVITY>
89.37999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mobec

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2899

> <NAME>
Meloxicam

> <CAS>
71125-38-7

> <SYNONYMS>
Achefree; Acticam; Aflamid; Afloxx; Aglan; Ainecox; Aldoron; Alentum; Algiflex; Aliviodol; Anaxicam; Anposel; Antrend; Aponip; Areloger; Aremil; Armex; Arrox; Arsitec; Artex; Arthrobic; Arthrox; Articam; Artipro; Artriclox; Artrifilm; Artriflam; Artrilom; Artrilox; Artrox; Aspicam; Atiflam; Atrozan; Auroxicam; Axius; Meloxicamum; Mobic; UNII-vg2qf83cgl

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Antineoplastic Agent; Antiemetic; Analgesic; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Growth Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415502D          

 13 13  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2900

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

> <INCHI_KEY>
InChIKey=OLBCVFGFOZPWHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.592209582068598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
178.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.159698795666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
178.2707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.983675578646347

> <JCHEM_PKA_STRONGEST_BASIC>
-4.982850070085555

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.42050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propofol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2900

> <NAME>
Propofol

> <CAS>
2078-54-8

> <SYNONYMS>
2,6-Bis(1-methylethyl)phenol; 2,6-Diisopropylphenol; Anepol; Anespro; Anesvan; Critifol; Diisopropylphenol; Diprivan; Disoprivan; Disoprofol; Dormofol; Fresofol; Gobbifol; Hipnolam; Hypro; IV-Pro; Lipuro; Oleo-Lax; Plofed; Profol; Profolen; Propofabb; Propofil; Propofolum; Propogen; Propolipid; Propovan; Propoven; Provive; Rapinovet; Recofol; Safol; Trivam; Troypofol; Unifol

> <TYPES>
Organic Compound; Drug; Anticonvulsant; Antiemetic; Hypnotic and Sedative; Free Radical Scavenger; Anesthetic, Intravenous; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415502D          

 20 22  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2903

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.404499057388325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.071640755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.0760865673333337

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
284.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.921450447162867

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
79.81190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2903

> <NAME>
Diazepam

> <CAS>
439-14-5

> <SYNONYMS>
7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one; Diapam; Diastat; Diazemuls; Methyl diazepinone; Methyldiazepinone; Nervium; Relanium; Valium

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Food Toxin; Muscle Relaxant, Central; Anticonvulsant; Adjuvant, Anesthesia; Anti-Anxiety Agent; GABA Modulator; Antiemetic; Hypnotic and Sedative; Anesthetic, Intravenous; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415502D          

 28 31  0  0  0  0            999 V2000
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  2  0  0  0  0
 18 15  1  0  0  0  0
 19  6  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26  9  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2905

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
InChIKey=ZEWQUBUPAILYHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.025870106986474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
407.164303088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24F3N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.655923626666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
407.496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.389157008062217

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
110.9753

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoperazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2905

> <NAME>
Trifluoperazine

> <CAS>
117-89-5

> <SYNONYMS>
10-[3-(4-Methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine; 10-[3-(4-METHYL-piperazin-1-yl)-propyl]-2-trifluoromethyl-10H-phenothiazine; Eskazine; Eskazinyl; Jatroneural; Modalina; Stelazine; Terfluzine; Trifluoperaz; Trifluoperazin; Trifluoperazina; Trifluoperazinum; Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine; Trifluoromethylperazine; Trifluoroperazine; Trifluperazine; Trifluroperizine; Triftazin

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antipsychotic Agent; Antiemetic; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 35 39  0  0  1  0            999 V2000
   -2.7937    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9384   -2.0662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 15  5  3  0  0  0  0
 16 14  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  2  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  1  0  0  0
 26 14  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  2  1  1  0  0  0
 28 18  1  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  6  0  0  0
 29 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 29 32  1  1  0  0  0
 24 33  1  1  0  0  0
 25 34  1  6  0  0  0
 26 35  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2907

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@]([H])(C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=VKHAHZOOUSRJNA-GCNJZUOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.673519463695214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
429.266779369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H35NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-5-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.133287652333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
429.5937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.026453111194126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865694260449281

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896310300256856

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
132.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mifepristone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2907

> <NAME>
Mifepristone

> <CAS>
84371-65-3

> <SYNONYMS>
11-(4-DIMETHYLAMINO-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodec ahydro-cyclopenta[a]phenanthren-3-one; Corlux; Korlym; Mefipil; Mifegyne; Mifeprex; Mifepriston; Mifepristona; Mifépristone; Mifepristonum; RU-486; RU486

> <TYPES>
Organic Compound; Amine; Ester; Drug; Hormone Antagonist; Metabolite; Abortifacient Agent, Steroidal; Contraceptive, Oral, Synthetic; Contraceptive, Postcoital, Synthetic; Luteolytic Agent; Menstruation-Inducing Agent; Synthetic Compound

$$$$

  Mrv0541 09051415512D          

 23 24  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2908

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)CCCN\C(C1=CC=C(Cl)C=C1)=C1/C=C(F)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+

> <INCHI_KEY>
InChIKey=DWEQWXSKOHHBNT-SAPNQHFASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.510502525785355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
334.088433678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16ClFN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanimidic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
-0.028725022687709774

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
334.773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5696735067590275

> <JCHEM_PKA_STRONGEST_BASIC>
12.51795508944152

> <JCHEM_POLAR_SURFACE_AREA>
73.18

> <JCHEM_REFRACTIVITY>
102.15849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(4-chlorophenyl)[(1E)-3-fluoro-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino}butanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2908

> <NAME>
Progabide

> <CAS>
62666-20-0

> <SYNONYMS>
Gabren; Gabrene; Halogabide; Progabida; Progabidum

> <TYPES>
Organic Compound; Organochloride; Amine; Ketone; Organofluoride; Amide; Ester; Drug; GABA Agonist; Anticonvulsant; Antiparkinson Agent; Antidepressant; Antidyskinetic; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09051415512D          

 20 22  0  0  0  0            999 V2000
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2909

> <DATABASE_NAME>
t3db

> <SMILES>
OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)

> <INCHI_KEY>
InChIKey=ADIMAYPTOBDMTL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38407021843514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
286.050905313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-phenyl-3H-1,4-benzodiazepine-2,3-diol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.650737481999999

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
286.713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.978829044697012

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3378242311476276

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9279620089497779

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
78.64950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tarchomin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2909

> <NAME>
Oxazepam

> <CAS>
604-75-1

> <SYNONYMS>
(+-)-Oxazepam; (RS)-Oxazepam; Adumbran; Alepam; Alopam; Anxiolit; Durazepam; Limbial; Medopam; Murelax; Noripam; Opamox; Ox-Pam; Oxascand; Oxazipam; Oxozepam; Praxiten; Purata; Serax; Serenal; Serenid; Serepax; Seresta; Serpax; Sobril; Tazepam; Vaben; Zaxpam

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414482D          

 28 31  0  0  0  0            999 V2000
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  2  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
 28  2  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2910

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3

> <INCHI_KEY>
InChIKey=ADEBPBSSDYVVLD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21383012072978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
379.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
379.492

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.021937144753494

> <JCHEM_PKA_STRONGEST_BASIC>
8.62472894729726

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.11469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
donepezil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2910

> <NAME>
Donepezil

> <CAS>
120014-06-4

> <SYNONYMS>
Alzepil; Aricept; Aricept ODT; Davia; Depzil; Domepezil; Donecept; Donecil; Donep; Donepex; Donepezil hydrochloride; Donepezilo; Donepezilum; Donesyn; Dopezil; Eranz; Memac; Nomi-Nox; Pezale; Redumas; Zolpezil

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Cholinesterase Inhibitor; Nootropic Agent; Parasympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415512D          

 27 30  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  4  2  0  0  0  0
 19 16  1  0  0  0  0
 20  5  2  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2913

> <DATABASE_NAME>
t3db

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

> <INCHI_KEY>
InChIKey=RGCVKNLCSQQDEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.93331620640771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
403.148510866

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26ClN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.6920178093333327

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
403.969

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098118515542

> <JCHEM_PKA_STRONGEST_BASIC>
8.210900734200099

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
116.09869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perphenazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2913

> <NAME>
Perphenazine

> <CAS>
58-39-9

> <SYNONYMS>
2-(4-[3-(2-chloro-10H-Phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol; 2-chloro-10-(3-(4-(2-Hydroxyethyl)piperazin-1-yl)propyl)phenothiazine; 4-[3-(2-chloro-10H-Phenothiazin-10-yl)propyl]-1-piperazineethanol; 4-[3-(2-Chlorophenothiazin-10-yl)propyl]-1-piperazineethanol; Chlorperphenazine; Chlorpiprazine; Decentan; Emesinal; Etaperazin; Etaperazine; Ethaperazine; Fentazin; gamma-(4-(beta-Hydroxyethyl)piperazin-1-yl)propyl-2-chlorophenothiazine; Perfenazina; Perfenazine; Perphenan; Perphenazin; Perphénazine; Perphenazinum; PZC; Trilafon; Trilifan

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 21 24  0  0  1  0            999 V2000
   -0.7200    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.4853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9749   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.4093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3355   -0.3357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0259    0.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  6  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2914

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=JAQUASYNZVUNQP-USXIJHARSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.771700327375477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.903043791334286

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
257.3706

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.461597359118004

> <JCHEM_PKA_STRONGEST_BASIC>
9.65585507934564

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levorphanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2914

> <NAME>
Levorphanol

> <CAS>
77-07-6

> <SYNONYMS>
Aromarone; Cetarin; Dea No. 9220; Dea No. 9733; Lemoran; Levo-Dromoran; Levorfanol; Levorfanolo; Levorphan; Levorphanal; Lévorphanol; Levorphanol Dl-Form; Levorphanolum; Methorphinan; Racemethorphanum

> <TYPES>
Organic Compound; Amine; Drug; Analgesic, Opioid; Narcotic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415522D          

 28 31  0  0  1  0            999 V2000
   -0.3492    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  6  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19  2  1  1  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  1  0  0  0
 12 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 18 28  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2917

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)[C@]([H])(C)C[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1

> <INCHI_KEY>
InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78639734802974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,7S,10R,11S,14S,15S)-14-hydroxy-2,4,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.9542439110000007

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
304.4669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915482434103

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.17759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
drostanolone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2917

> <NAME>
Drostanolone

> <CAS>
58-19-5

> <SYNONYMS>
17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one; 2alpha-Methyldihydrotestosterone; Dihydro-2alpha-methyltestosterone; Drolban; Dromostanolone; Drostanolona; Drostanolonum; Masteril; Masteron; Medrosteron; Medrotestron; Metholone

> <TYPES>
Organic Compound; Ether; Ester; Drug; Anabolic Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415522D          

 18 19  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2918

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.298464625189645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.044150532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8F2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.9098926369999996

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
250.1976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.67746747422483

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.690490099742292

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306963933716664

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.864100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diflunisal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2918

> <NAME>
Diflunisal

> <CAS>
22494-42-4

> <SYNONYMS>
2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid; 2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid; 5-(2,4-Difluorophenyl)salicylic acid; Anton; Diflunisalum; Dolobid

> <TYPES>
Organic Compound; Organofluoride; Ester; Drug; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 19 20  0  0  1  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15  1  1  6  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 15 19  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2919

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=YXKTVDFXDRQTKV-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.69417253302005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(methyl)[(2S)-1-phenylpropan-2-yl]amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.34435193

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
239.3553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.804145366577789

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.3871

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzphetamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2919

> <NAME>
Benzphetamine

> <CAS>
156-08-1

> <SYNONYMS>
(+)-benzphetamine; (+)-N,alpha-Dimethyl-N-(phenylmethyl)-benzeneethanamine; (+)-N,α-dimethyl-N-(phenylmethyl)-benzeneethanamine; (+)-N-Benzyl-N,alpha-dimethylphenethylamine; (+)-N-benzyl-N,α-dimethylphenethylamine; (AlphaS)-N,alpha-dimethylphenethylamine; (S)-(+)-benzphetamine; (S)-(+)-N-Benzyl-N,alpha-dimethylphenethylamine; (S)-(+)-N-benzyl-N,α-dimethylphenethylamine; (S)-benzphetamine; Benzaphetamine; Benzfetamina; Benzfetamine; Benzfetaminum; Benzylamphetamine; D-N-Methyl-N-benzyl-beta-phenylisopropylamine; d-N-methyl-N-benzyl-β-phenylisopropylamine; Didrex; N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine; Recede; Regimex

> <TYPES>
Organic Compound; Amine; Drug; Central Nervous System Agent; Adrenergic Uptake Inhibitor; Dopamine Agent; Adrenergic Agent; Central Nervous System Stimulant; Dopamine Uptake Inhibitor; Sympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 31 34  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  2  0  0  0  0
 19  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  2  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2920

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCN1CCN(CCO)CC1)=C1\C2C=C(C=CC2SC2=CC=CC=C12)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-

> <INCHI_KEY>
InChIKey=DTTVNHWDONBIKE-DVZOWYKENA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2326162174924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
436.179618801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27F3N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[(9E)-2-(trifluoromethyl)-9,9a-dihydro-4aH-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.5415254790000006

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
436.533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098177428736

> <JCHEM_PKA_STRONGEST_BASIC>
8.50878038318509

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
120.93130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{3-[(9E)-2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2920

> <NAME>
Flupenthixol

> <CAS>
2709-56-0

> <SYNONYMS>
Depixol; Fluanxol; Flupenthixole; Flupentixol; Flupentixolo; Flupentixolum; Jexit

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Thioxanthene; Synthetic Compound

$$$$

  Mrv0541 02241205332D          

 65 68  0  0  0  0            999 V2000
   -2.8181   -4.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -4.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -4.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -2.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    2.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821    2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0307    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427    0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -1.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -0.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388   -0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -4.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -5.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -5.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  9 59  1  0  0  0  0
 37 60  1  0  0  0  0
 60 61  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2921

> <DATABASE_NAME>
t3db

> <SMILES>
COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17-,35-25+

> <INCHI_KEY>
InChIKey=QFJCIRLUMZQUOT-LYULEKIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
100.32762998303616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
913.555141619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C51H79NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
7.450839822666669

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MASS>
914.1719

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.368197872426823

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691413887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948703

> <JCHEM_POLAR_SURFACE_AREA>
195.42999999999998

> <JCHEM_REFRACTIVITY>
250.66320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sirolimus

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2921

> <NAME>
Sirolimus

> <CAS>
53123-88-9

> <SYNONYMS>
(-)-Rapamycin; Rapamune; Rapamycin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Immunosuppressive Agent; Anti-Bacterial Agent; Antifungal Agent; Antibiotic, Antineoplastic; Metabolite; Synthetic Compound; Macrolide

$$$$

  Mrv0541 09051415542D          

 21 24  0  0  0  0            999 V2000
    0.9146   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2924

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3

> <INCHI_KEY>
InChIKey=HTMIBDQKFHUPSX-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.44626886829303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.13471934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[(1-methylpyrrolidin-3-yl)methyl]-10H-phenothiazine

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.936746242333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
296.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80823505727767

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.63629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methdilazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2924

> <NAME>
Methdilazine

> <CAS>
1982-37-2

> <SYNONYMS>
Dilosyn; MD; Methdilazine Monohydrochloride; Methdilazinum; Methodilazine; Metodilazina; Tacaryl

> <TYPES>
Organic Compound; Amine; Ether; Drug; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414482D          

 22 25  0  0  0  0            999 V2000
   -1.7234    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  2  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2925

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2

> <INCHI_IDENTIFIER>
InChI=1/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3

> <INCHI_KEY>
InChIKey=FELGMEQIXOGIFQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19532783959164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.152812245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3499651703333324

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
293.363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385697836647786

> <JCHEM_PKA_STRONGEST_BASIC>
7.344313880827463

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
86.77949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ondansetron

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2925

> <NAME>
Ondansetron

> <CAS>
99614-02-5

> <SYNONYMS>
Zofran; Zofran odt; Zophren; Zudan; Zuplenz

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Food Toxin; Antipsychotic Agent; Anti-Anxiety Agent; Antiemetic; Serotonin Antagonist; Antipruritic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416162D          

 26 28  0  0  1  0            999 V2000
    2.1665    5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    8.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    6.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    7.9991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 16 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 16 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2926

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CCCN(CCC=C(C2=C(C)C=CS2)C2=C(C)C=CS2)C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.765915596811084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.132670429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25NO2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
2.6014484715409885

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
375.548

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.143309589726429

> <JCHEM_PKA_STRONGEST_BASIC>
9.256939516244088

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
115.31709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiagabine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2926

> <NAME>
Tiagabine

> <CAS>
115103-54-3

> <SYNONYMS>
Gabitril; Tiagabina; Tiagabinum

> <TYPES>
Organic Compound; Amine; Drug; GABA Agonist; Anticonvulsant; Neuroprotective Agent; Neurotransmitter Uptake Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416162D          

 26 28  0  0  1  0            999 V2000
   -0.2175    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8393    0.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0015    0.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6436    0.7525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2390   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -0.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    2.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -1.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  1  0  0  0
 18  1  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 14 22  1  1  0  0  0
 22 16  1  0  0  0  0
 12 23  1  1  0  0  0
 13 24  1  1  0  0  0
 14 25  1  6  0  0  0
 15 26  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2927

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.956768644157208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.2821080089999994

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
303.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.845774190899235

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
81.16039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cocaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2927

> <NAME>
Cocaine

> <CAS>
50-36-2

> <SYNONYMS>
(-)-Cocaine; (−)-cocaine; 2-Methyl-3beta-hydroxy-1alphah,5alphah-tropane-2beta-carboxylate benzoate (ester); Benzoylmethylecgonine; beta-Cocain; Cocain; Cocaina; Cocainum; Kokain; L-Cocain; L-Cocaine; Methyl benzoylecgonine; Methyl [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate; Neurocaine; [1R-(Exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Vasoconstrictor Agent; Dopamine Uptake Inhibitor; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415542D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2928

> <DATABASE_NAME>
t3db

> <SMILES>
NS(=O)(=O)CC1=NOC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)

> <INCHI_KEY>
InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.31009456977117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.025562822

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-benzoxazol-3-ylmethanesulfonamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.1106864246666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
212.226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83594003748732

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7478714464145866

> <JCHEM_POLAR_SURFACE_AREA>
86.19

> <JCHEM_REFRACTIVITY>
50.2984

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zonisamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2928

> <NAME>
Zonisamide

> <CAS>
68291-97-4

> <SYNONYMS>
1,2-Benzisoxazole-3-methanesulfonamide; 3-(Sulfamoylmethyl)-1,2-benzisoxazole; Benzo[D]isoxazol-3-yl-methanesulfonamide; Exceglan; Excegram; Excegran; Zonegran; Zonisamida; Zonisamidum

> <TYPES>
Organic Compound; Amide; Drug; Anticonvulsant; Antioxidant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415542D          

 26 28  0  0  0  0            999 V2000
    1.9766    3.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    8.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    7.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    8.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    8.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    6.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    6.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    5.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    7.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    8.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    9.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    5.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    2.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    3.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26  2  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2929

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

> <INCHI_KEY>
InChIKey=LKYQLAWMNBFNJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.12774269833629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
352.21507815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.6400087643333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
352.4699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.877914258147799

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
106.55169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anileridine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2929

> <NAME>
Anileridine

> <CAS>
144-14-9

> <SYNONYMS>
1-[2-(4-Aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester; Anileridina; Anileridinum; Apodol; Ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate; ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate; Ethyl 1-(P-aminophenethyl)-4-phenylisonipecotate; Leritine; N-(beta-(P-Aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine; N-beta-(P-Aminophenyl)ethylnormeperidine; N-β-(p-aminophenyl)ethylnormeperidine; Phthalylsulfathiazole; Sulfathalidine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Analgesic; Narcotic; Opiate Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415542D          

 23 25  0  0  0  0            999 V2000
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2931

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

> <INCHI_KEY>
InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95161549673284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.166747749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5233823820000005

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
335.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.136012780155003

> <JCHEM_PKA_STRONGEST_BASIC>
9.545771606171147

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
94.52189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almotriptan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2931

> <NAME>
Almotriptan

> <CAS>
181183-52-8

> <SYNONYMS>
1-(((3-(2-(Dimethylamino)ethyl)indol-5-yl)methyl)sulfonyl)pyrrolidine; Almogran; Axert

> <TYPES>
Organic Compound; Amine; Amide; Drug; Vasoconstrictor Agent; Anti-Inflammatory Agent; Anti-Migraine Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 09101416172D          

 37 43  0  0  1  0            999 V2000
    6.4826   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    3.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.2359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3405    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7125    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    0.2137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7105   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -0.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2429    1.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5642    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4298   -0.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2578    3.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -1.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -0.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -0.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  1  0  0  0
 20 26  1  6  0  0  0
 26 25  1  0  0  0  0
 27 10  1  0  0  0  0
 27 15  1  1  0  0  0
 27 21  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  6  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 26 32  1  1  0  0  0
 33  5  1  0  0  0  0
 29 33  1  6  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 20 35  1  1  0  0  0
 21 36  1  6  0  0  0
 24 37  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2932

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1

> <INCHI_KEY>
InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.296185204092794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
467.303558805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H41NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.5498807580676766

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
467.6401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298024374194792

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.415402339767466

> <JCHEM_PKA_STRONGEST_BASIC>
9.631016280066325

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
131.76229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buprenorphine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2932

> <NAME>
Buprenorphine

> <CAS>
52485-79-7

> <SYNONYMS>
(-)-Buprenorphine; (−)-buprenorphine; 17-Cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol; 2-(N-Cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol; 2-[3-Cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol; 21-Cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine; Addnok; Buprel; Buprenex; Buprenophine; Buprenorfina; Buprenorphinum; Buprigesic; Butrans; Morgesic; Norphin; Norspan; Probuphine; Subutex; Temgesic; Tidigesic

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Opioid; Narcotic; Narcotic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415552D          

 26 29  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2933

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
InChIKey=SLVMESMUVMCQIY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64734223282676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.148654844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N2OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfinyl-10-[2-(1-methylpiperidin-2-yl)ethyl]-10H-phenothiazine

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.5745034059999994

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
386.574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35915678816086

> <JCHEM_PKA_STRONGEST_BASIC>
8.191346147016775

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
115.12529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoridazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2933

> <NAME>
Mesoridazine

> <CAS>
5588-33-0

> <SYNONYMS>
10-(2(1-Methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine; 10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylsulfinyl phenothiazine; 2-Methanesulfinyl-10-[2-(1-methyl-piperidin-2-yl)-ethyl]-10H-phenothiazine; Lidanar; Lidanil; Mesoridazina; Mesoridazinum; Serentil; Thioridazien Thiomethyl Sulfoxide; Thioridazine Monosulfoxide Analog; Thioridazine Thiomethyl Sulfoxide; thioridazine-2-sulfoxide; TPS-23; TPS23

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Phenothiazine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415552D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2935

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(C)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=XXEPPPIWZFICOJ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.962822306438902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
205.146664235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-1-phenylpropan-1-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7047719746666665

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
205.2961

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.427207749681955

> <JCHEM_PKA_STRONGEST_BASIC>
7.441676162944758

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
63.88090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylpropion

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2935

> <NAME>
Diethylpropion

> <CAS>
90-84-6

> <SYNONYMS>
(+-)-Diethylpropion; (±)-diethylpropion; 1-phenyl-2-diethylamino-1-propanone; 2-(Diethylamino)-1-phenyl-1-propanone; 2-(Diethylamino)propiophenone; alpha-Benzoyltriethylamine; alpha-Diethylaminopropiophenone; Amfepramone; Amfepramonum; Anfepramona; Anorex; DEA No. 1610; Diethylcathinone; Diethylpropione; Dobesin; Frekentine; Linea; Moderatan; Neobes; Nobesine; Prefamone; Regenon; Tenuate; Tepanil; Tylinal

> <TYPES>
Organic Compound; Amine; Ester; Drug; Anorexigenic Agent; Appetite Depressant; Stimulant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415552D          

 17 17  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2937

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)OCC(COC(O)=N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)

> <INCHI_KEY>
InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.924034512999846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
238.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(C-hydroxycarbonimidoyloxy)-2-phenylpropoxy]carboximidic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-3.0372039164013103

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
238.2399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-2.65592383845964

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3397459103086975

> <JCHEM_PKA_STRONGEST_BASIC>
12.057460218589105

> <JCHEM_POLAR_SURFACE_AREA>
106.62000000000002

> <JCHEM_REFRACTIVITY>
81.9978

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
felbamate product

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2937

> <NAME>
Felbamate

> <CAS>
25451-15-4

> <SYNONYMS>
2-Phenyl-1,3-propanediol dicarbamate; Carbamic acid 2-phenyltrimethylene ester; Carbamic acid 3-carbamoyloxy-2-phenyl-propyl ester; Felbamato; Felbamatum; Felbamic acid; Felbamyl; Felbatol; Taloxa

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Anticonvulsant; Neuroprotective Agent; Metabolite; Antiepileptic Agent; Synthetic Compound

$$$$

  Mrv0541 09051414472D          

 37 40  0  0  0  0            999 V2000
    0.1105   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 21  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 10  2  0  0  0  0
 26 11  1  0  0  0  0
 27 12  2  0  0  0  0
 27 13  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 24  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  2  0  0  0  0
 36 30  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2938

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)

> <INCHI_KEY>
InChIKey=RWTNPBWLLIMQHL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.58532611069032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
501.287908741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H39NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
2.9385009869991623

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
501.6564

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195642345960557

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.040438214053872

> <JCHEM_PKA_STRONGEST_BASIC>
9.010501448307204

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
147.98460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fexofenadine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2938

> <NAME>
Fexofenadine

> <CAS>
83799-24-0

> <SYNONYMS>
4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid; Allegra; Carboxyterfenadine; Fastofen; Fexidine; Fexofenadine hydrochloride; Telfast; Terfenadine acid metabolite; Terfenadine carboxylate; Terfenadine-COOH; Vifas

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415552D          

 23 25  0  0  0  0            999 V2000
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  4  1  0  0  0  0
 17 15  2  0  0  0  0
 18  1  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2939

> <DATABASE_NAME>
t3db

> <SMILES>
CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

> <INCHI_KEY>
InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.652687885833004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.166747749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.440624933

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
335.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.113643722273398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.549356572949735

> <JCHEM_PKA_STRONGEST_BASIC>
9.182862337667046

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
94.25719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naratriptan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2939

> <NAME>
Naratriptan

> <CAS>
121679-13-8

> <SYNONYMS>
Amerge; N-Methyl-2-(3-(1-methylpiperiden-4-yl)indole-5-yl)ethanesulfonamide; N-Methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide; Naramig; Naratriptanum

> <TYPES>
Organic Compound; Amine; Amide; Drug; Vasoconstrictor Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 09101416172D          

 25 29  0  0  1  0            999 V2000
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  1  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21  2  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 11 23  1  1  0  0  0
 12 24  1  6  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2941

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15028462408161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
299.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9603039676666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
299.3642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.002748689731906

> <JCHEM_PKA_STRONGEST_BASIC>
8.605500302826663

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
82.74470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocodone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2941

> <NAME>
Hydrocodone

> <CAS>
125-29-1

> <SYNONYMS>
(-)-Dihydrocodeinone; 4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one; Dihydrocodeinone; Hidrocodona; Hydrocodon; Hydrocodonum; Hydrocone; Hydroconum; Idrocodone; Reprexain; Zohydro

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic; Analgesic, Opioid; Narcotic; Antitussive Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415562D          

 18 19  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  4  0  0  0
 16 15  2  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2942

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCCC1C(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)

> <INCHI_KEY>
InChIKey=INWLQCZOYSRPNW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.871498177456733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboximidic acid

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.3239763312020074

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
246.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.129730447478423

> <JCHEM_PKA_STRONGEST_BASIC>
8.057331406733846

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
77.07480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scandonest

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2942

> <NAME>
Mepivacaine

> <CAS>
96-88-8

> <SYNONYMS>
(+-)-1-Methyl-2',6'-pipecoloxylidide; 1-methyl-2',6'-pipecoloxylidide; Carbocaine; DL-Mepivacaine; Isocaine; Mepivacaina; Mepivacaine HCL; Mepivacaine hydrochloride; Mepivacainum; Mepivicaine; N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide; N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide; Polocaine; S-Ropivacaine Mesylate; Scandicaine; Scandonest Plain

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 61 64  0  0  1  0            999 V2000
   -0.4985   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.0029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3190   -0.5841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1093   -1.8327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7804   -0.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3491    0.7508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9298   -1.7465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5356    5.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2654   -0.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6546    0.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1696    0.8370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9600   -0.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2587   -3.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4147   -2.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858   -0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -1.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    3.8576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    6.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -1.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    6.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6078    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    2.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
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 22 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 25  3  1  0  0  0  0
  5 26  1  6  0  0  0
  6 27  1  6  0  0  0
 10 28  1  1  0  0  0
 11 29  1  6  0  0  0
 30  4  1  0  0  0  0
 12 31  1  6  0  0  0
 13 32  1  1  0  0  0
 14 33  1  6  0  0  0
 15 34  1  1  0  0  0
 16 35  1  6  0  0  0
 17 36  1  6  0  0  0
 37  7  1  0  0  0  0
 37 21  1  0  0  0  0
 38  8  1  0  0  0  0
 38 22  1  0  0  0  0
 39  9  1  0  0  0  0
 39 23  1  0  0  0  0
 18 40  1  1  0  0  0
 21 40  1  1  0  0  0
 19 41  1  1  0  0  0
 22 41  1  6  0  0  0
 20 42  1  6  0  0  0
 23 42  1  1  0  0  0
  5 43  1  1  0  0  0
  6 44  1  1  0  0  0
  7 45  1  1  0  0  0
  8 46  1  1  0  0  0
  9 47  1  6  0  0  0
 10 48  1  6  0  0  0
 11 49  1  1  0  0  0
 12 50  1  6  0  0  0
 13 51  1  6  0  0  0
 14 52  1  1  0  0  0
 15 53  1  1  0  0  0
 16 54  1  6  0  0  0
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 18 56  1  6  0  0  0
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 20 58  1  1  0  0  0
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 22 60  1  1  0  0  0
 23 61  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2951

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(N)C[C@]([H])(N)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N)[C@]([H])(O)[C@]1([H])O[C@@]1([H])O[C@@]([H])(CN)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.18141671962664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
614.312285588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H46N6O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-8.415177746000001

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
614.6437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.193966104089196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.29108347065852

> <JCHEM_PKA_STRONGEST_BASIC>
9.968574453874519

> <JCHEM_POLAR_SURFACE_AREA>
353.1100000000001

> <JCHEM_REFRACTIVITY>
135.90029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2951

> <NAME>
Neomycin

> <CAS>
1404-04-2

> <SYNONYMS>
Caswell No. 595; Myacyne; Mycifradin; Myciguent; Neo-Fradin; Neo-Rx; Neobiotic; Neomycin B Sulfate; Neomycin Sulfate; Neomycin Sulphate; Nivemycin; USAF CB-19

> <TYPES>
Organic Compound; Amine; Drug; Anti-Bacterial Agent; Antibiotic; Metabolite; Synthetic Compound; Aminoglycoside

$$$$

  Mrv0541 09051414462D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    2.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2952

> <DATABASE_NAME>
t3db

> <SMILES>
NCC1(CC(O)=O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

> <INCHI_KEY>
InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89547651664323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
171.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(aminomethyl)cyclohexyl]acetic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.2730330706628035

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
171.2368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.631304562358616

> <JCHEM_PKA_STRONGEST_BASIC>
9.91459783435351

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
46.3283

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabapentin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2952

> <NAME>
Gabapentin

> <CAS>
60142-96-3

> <SYNONYMS>
1-(Aminomethyl)cyclohexaneacetic acid; Aclonium; Gabapentin GR; Gabapentina; Gabapentine; Gabapentino; Gabapentinum; Gabapetin; Gralise; Neurontin; Novo-Gabapentin; Novo-Gabapentine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Anticonvulsant; Antimanic Agent; Antiparkinson Agent; Anti-Anxiety Agent; Analgesic; Calcium Channel Blocker; Excitatory Amino Acid Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 44 48  0  0  1  0            999 V2000
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5819    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692    2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  1  1  1  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
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 14  5  2  0  0  0  0
 15  8  1  0  0  0  0
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 22 31  1  6  0  0  0
 32 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 27 36  1  1  0  0  0
 37  2  1  0  0  0  0
 37 14  1  0  0  0  0
 38 10  1  0  0  0  0
 38 17  1  0  0  0  0
 15 39  1  1  0  0  0
 17 39  1  6  0  0  0
 10 40  1  6  0  0  0
 13 41  1  6  0  0  0
 15 42  1  6  0  0  0
 17 43  1  1  0  0  0
 22 44  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2953

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(N)C[C@]([H])(O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(=O)CO)O[C@@]([H])(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

> <INCHI_KEY>
InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.65114071617846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
543.174060775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.526977744098988

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
543.5193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.174454775941062

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9960975145500095

> <JCHEM_PKA_STRONGEST_BASIC>
9.92618036141458

> <JCHEM_POLAR_SURFACE_AREA>
206.06999999999996

> <JCHEM_REFRACTIVITY>
134.59369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxorubicin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2953

> <NAME>
Doxorubicin

> <CAS>
23214-92-8

> <SYNONYMS>
(1S,3S)-3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside; (8S-cis)-10-((3-amino-2,3,6-Trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-5,12-naphthacenedione; 14-hydroxydaunomycin; 14-hydroxydaunorubicine; Adriablastina; Adriamycin; Adriblastin; Caelyx; Doxil; Doxorubicine; Doxorubicinum; Hydroxydaunorubicin; Myocet; Rubex

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent; Antibiotic; Antibiotic, Antineoplastic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 19 21  0  0  1  0            999 V2000
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    1.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  1  1  0  0  0  0
  9 16  1  1  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2954

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CCC2=C(C1)C1=C(N2)C=CC(=C1)C(O)=N)NC

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=XPSQPHWEGNHMSK-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.7421474108788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboximidic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.0827040551594305

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
243.3043

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.382936223530827

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838229537462377

> <JCHEM_PKA_STRONGEST_BASIC>
10.476563884955326

> <JCHEM_POLAR_SURFACE_AREA>
71.9

> <JCHEM_REFRACTIVITY>
82.7748

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
frovatriptan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2954

> <NAME>
Frovatriptan

> <CAS>
158747-02-5

> <SYNONYMS>
Allergo filmtabletten; Frova; Frovatriptan succinate; Frovelan; Miguard

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Vasoconstrictor Agent; Anti-Inflammatory Agent; Anti-Migraine Agent; Serotonin Agonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 09101416172D          

 22 23  0  0  1  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 16 18  1  1  0  0  0
 19 17  1  4  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 16 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2955

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CCCCN1CCCC)C(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9273158644456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboximidic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.545298241820405

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
288.4277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.215677534983244

> <JCHEM_PKA_STRONGEST_BASIC>
8.804115343646345

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
90.9484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(-)-bupivacaine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2955

> <NAME>
Levobupivacaine

> <CAS>
27262-47-1

> <SYNONYMS>
(-)-Bupivacaine; (S)-1-Butyl-2',6'-pipecoloxylidide; (S)-Bupivacaine; Chirocaine; L-(-)-1-Butyl-2',6'-pipecoloxylidide; L-(-)-Bupivacaine; Levobupivacaine hydrochloride

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anesthetic; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 26 27  0  0  0  0            999 V2000
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  2  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2957

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC(C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+

> <INCHI_KEY>
InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.936103498339065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
357.096085227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.172469480333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
357.3175

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7323069558352695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0649272543262662

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03339614995957807

> <JCHEM_POLAR_SURFACE_AREA>
148.65

> <JCHEM_REFRACTIVITY>
94.3732

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
balsalazide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2957

> <NAME>
Balsalazide

> <CAS>
80573-04-2

> <SYNONYMS>
(e)-5-((4-(((2-Carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid; (e)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid; 3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid; 5-[4-(2-Carboxy-ethylcarbamoyl)-phenylazo]-2-hydroxy-benzoic acid; Balsalazida; Balsalazide disodium; Balsalazido; Balsalazidum; Colazal; Colazide; GIAZO

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Anti-Inflammatory Agent, Non-Steroidal; Gastrointestinal Agent; Anti-Ulcer Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415582D          

 11 10  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
T3D2958

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C[N+](C)(C)C)OC(O)=N

> <INCHI_IDENTIFIER>
InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1

> <INCHI_KEY>
InChIKey=NZUPCNDJBJXXRF-UHFFFAOYNA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.850419447531422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
161.128454218

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H17N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(C-hydroxycarbonimidoyloxy)propyl]trimethylazanium

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-5.99648020373749

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
161.2215

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9741742434209586

> <JCHEM_PKA_STRONGEST_BASIC>
11.789410342231328

> <JCHEM_POLAR_SURFACE_AREA>
53.31

> <JCHEM_REFRACTIVITY>
65.6465

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bethanecol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2958

> <NAME>
Bethanechol

> <CAS>
674-38-4

> <SYNONYMS>
(2-Hydroxypropyl)trimethylammonium carbamate; 2-(Carbamoyloxy)-N,N,N-trimethylpropan-1-aminium; 2-Carbamoyloxypropyl-trimethylazanium; Amidopropyldimethylbetaine; Besacholine; beta-Methyl Carbachol Chloride; Bethaine Choline Chloride; Bethanechol Chloride; BTC; Carbamoyl-beta-methylcholine; carbamoyl-β-methylcholine; Carbamyl-beta-methylcholine; carbamyl-β-methylcholine; Carbamylmethylcholine Chloride; Duvoid; Myotonachol; Myotonine; Urabeth; Urecholine; Uro-Carb

> <TYPES>
Organic Compound; Amine; Ether; Ester; Carbamate; Drug; Parasympathomimetic; Metabolite; Muscarinic Agonist; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 36 37  0  0  1  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23  3  1  1  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  4  1  1  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  2  0  0  0  0
 26  6  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  2  0  0  0  0
 28 18  2  0  0  0  0
 29 19  2  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  2  0  0  0  0
 34 20  1  0  0  0  0
 23 35  1  6  0  0  0
 24 36  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2959

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CC1=C(C)C(=O)C2=CC=CC=C2C1=O)=C(\C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHI_KEY>
InChIKey=MBWXNTAXLNYFJB-NKFFZRIASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.98115854375632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
450.349780716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H46O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MASS>
450.6957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin K

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2959

> <NAME>
Phytonadione

> <CAS>
84-80-0

> <SYNONYMS>
2', 3'-trans-Vitamin K1; 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione; 2-Methyl-3-phythyl-1,4-naphthochinon; 2-Methyl-3-phytyl-1,4-naphthochinon; 2-Methyl-3-phytyl-1,4-naphthoquinone; 2-Methyl-3-[(2e)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone; 3-Phytylmenadione; alpha-Phylloquinone; Antihemorrhagic vitamin; Aqua-Mephyton; Fitomenadiona; Konakion; Mephyton; Phyllochinon; Phyllochinonum; Phylloquinone; Phythyl-menadion; Phytomenadione; Phytomenadionum; Phytonadionum; Phytylmenadione; trans-Phylloquinone; Vitamin K; Vitamin K1; α-phylloquinone

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Vitamin; Antifibrinolytic Agent; Metabolite; Vitamin K; Synthetic Compound

$$$$

  Mrv0541 09061400062D          

 36 40  0  0  0  0            999 V2000
   17.2897    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9401    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5213   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7676   -1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -3.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5508   -3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2011    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7823   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0287   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539   -2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159   -3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6223    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6076   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1002   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    1.2914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    0.1290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4709   -3.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -2.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8686    0.6252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3612   -0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7085    1.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -2.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   -0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  2  0  0  0  0
  9  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  2  0  0  0  0
 21  3  2  0  0  0  0
 21  4  1  0  0  0  0
 22  5  2  0  0  0  0
 22  6  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  7  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 27 20  1  0  0  0  0
 28 25  1  0  0  0  0
 29  8  1  0  0  0  0
 29 18  2  0  0  0  0
 30  9  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 10  1  0  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
 33 19  2  0  0  0  0
 34 15  1  0  0  0  0
 34 22  1  0  0  0  0
 35 16  1  0  0  0  0
 35 26  1  0  0  0  0
 36 23  1  0  0  0  0
 36 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2961

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3

> <INCHI_KEY>
InChIKey=XMAYWYJOQHXEEK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
55.02650312769385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
530.148760818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28Cl2N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.191597861333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
531.431

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.746571379292514

> <JCHEM_POLAR_SURFACE_AREA>
69.06000000000002

> <JCHEM_REFRACTIVITY>
138.06719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketoconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2961

> <NAME>
Ketoconazole

> <CAS>
65277-42-1

> <SYNONYMS>
(+-)-cis-1-acetyl-4-(p-((2-(2,4-dichlorophenyl)-2-(imidazol-1- ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine; cis-1-Acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H- imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-ketoconazol; Extina; Fungarest; Fungoral; Ketoconazol; Ketoconazolum; Ketodan; Ketoderm; Ketoisdin; Ketozole; Nizoral; Nizoral a-D; Nizoral Cream; Nizoral Shampoo; Orifungal; Orifungal M; Panfungol; Piperazine; Xolegel

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Food Toxin; Antifungal Agent; Metabolite; Cosmetic Toxin; Household Toxin; Synthetic Compound; 14-alpha Demethylase Inhibitor

$$$$

  Mrv0541 09051415582D          

  8  7  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2962

> <DATABASE_NAME>
t3db

> <SMILES>
COC(F)(F)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3

> <INCHI_KEY>
InChIKey=RFKMCNOHBTXSMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.36030699311057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
163.960726574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2F2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-1,1-difluoro-1-methoxyethane

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.305878239333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
164.966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.525713698322523

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
27.974999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyflurane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2962

> <NAME>
Methoxyflurane

> <CAS>
76-38-0

> <SYNONYMS>
Methoflurane; Methoxiflurane; Methoxifluranum; Methoxyfluoran; Methoxyfluorane; Methoxyfluran; Methoxyfluranum; Methyl 1,1-difluoro-2,2-dichloroethyl ether; Metossiflurano; Metoxfluran; Metoxifluran; Metoxiflurano; Penthrane

> <TYPES>
Organic Compound; Organochloride; Organofluoride; Ether; Drug; Anesthetic, Inhalation; Metabolite; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 22 22  0  0  1  0            999 V2000
   -0.7783   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -4.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -2.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -2.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2964

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C(\[H])C\C([H])=C(/[H])CCC(=O)[C@@]1([H])O[C@@]1([H])C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

> <INCHI_KEY>
InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.62124170880265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
223.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboximidic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
-0.3256310551475549

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
223.2683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.79833469137565

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3084863557172195

> <JCHEM_PKA_STRONGEST_BASIC>
12.56245441151201

> <JCHEM_POLAR_SURFACE_AREA>
73.68

> <JCHEM_REFRACTIVITY>
73.47930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerulenin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2964

> <NAME>
Cerulenin

> <CAS>
17397-89-6

> <SYNONYMS>
(2R,3S)-3-((4e,7e)-Nona-4,7-dienoyl)-oxirane-2-carboxylic acid amide; (2R,3S)-3-((4e,7e)-Nona-4,7-dienoyl)oxirane-2-carboxamide; Helicocerin

> <TYPES>
Organic Compound; Ether; Drug; Antifungal Agent; Antibiotic, Antifungal; Metabolite; Fatty Acid Synthesis Inhibitor; Synthetic Compound

$$$$

  Mrv0541 09051415582D          

 14 14  0  0  0  0            999 V2000
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2965

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CC1=CC=CC=C1)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3

> <INCHI_KEY>
InChIKey=MEZLKOACVSPNER-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.489119258354823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
187.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.847961858666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
187.2808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.673062124439458

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.354700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-deprenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2965

> <NAME>
Selegiline

> <CAS>
14611-51-9

> <SYNONYMS>
(−)-selegiline; Carbex; Eldepryl; EmSam; Jumex; L-Deprenalin; Selegilina; Selegilinum; Zelapar

> <TYPES>
Organic Compound; Amine; Drug; Central Nervous System Agent; Antiparkinson Agent; Antidyskinetic; Neuroprotective Agent; Metabolite; Monoamine Oxidase Inhibitor; Dopaminergic; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 29 32  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19  5  2  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21 18  1  0  0  0  0
 22  6  2  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 20  2  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2966

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCN2CCN(CCO)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27/h3-8,17,27H,2,9-16H2,1H3

> <INCHI_KEY>
InChIKey=DYCNETKPCXPXNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.06892760074633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
411.198047877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.286196759666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
411.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.67974256832803

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555981666593066

> <JCHEM_PKA_STRONGEST_BASIC>
8.00235250344538

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.45819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfenazina

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2966

> <NAME>
Carphenazine

> <CAS>
2622-30-2

> <SYNONYMS>
Carfenazine; Carphenazin; Procethazine; Proketazin; Proketazine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antipsychotic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415592D          

 27 30  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 22  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2968

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHI_KEY>
InChIKey=XUBOMFCQGDBHNK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22325999336696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
375.159434412

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22FN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.5803196184255874

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
375.3941

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.68533412718849

> <JCHEM_PKA_STRONGEST_BASIC>
8.728713815033682

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
98.82139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gatifloxacin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2968

> <NAME>
Gatifloxacin

> <CAS>
112811-59-3

> <SYNONYMS>
1-Cyclopropyl-1,4-dihydro-6-fluoro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid; 1-Cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid; AM 1155; Gatifloxacine; Gatifloxacino; Gatifloxacinum; Tequin; Zymar; ZYMAXID

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Amide; Ester; Drug; Quinolone; Anti-Infective Agent; Antibiotic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 73 77  0  0  1  0            999 V2000
   10.8356    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220    6.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2933    3.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8145    5.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    7.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    5.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190    8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820    1.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2201    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020    6.2319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4255    3.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0148    5.0394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4197    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115    6.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8865    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079    2.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3257    4.2674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4542    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    5.7123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1158    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    5.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3183    2.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    0.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7691    7.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763    4.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    3.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    4.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816   -0.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370    7.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044    6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625    1.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    0.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    7.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    7.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    2.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545    2.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4085    5.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    3.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    4.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    5.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908    1.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    5.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 21  1  1  6  0  0  0
 21 12  1  0  0  0  0
 22  2  1  0  0  0  0
 22 13  2  0  0  0  0
 23  3  1  6  0  0  0
 24  4  1  1  0  0  0
 25  5  1  1  0  0  0
 26  6  1  0  0  0  0
 27  7  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 34 21  1  0  0  0  0
 34 24  1  0  0  0  0
 35 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  2  0  0  0  0
 36 31  1  0  0  0  0
 37 28  2  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 33  2  0  0  0  0
 39 23  1  0  0  0  0
 39 25  1  0  0  0  0
 40 26  1  0  0  0  0
 40 32  2  0  0  0  0
 41 32  1  0  0  0  0
 42 22  1  0  0  0  0
 43  8  1  1  0  0  0
 43 41  1  0  0  0  0
 44 20  2  0  0  0  0
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 45 42  2  0  0  0  0
 46  9  1  0  0  0  0
 46 15  1  0  0  0  0
 46 16  1  0  0  0  0
 47 17  1  0  0  0  0
 47 18  1  0  0  0  0
 47 44  1  0  0  0  0
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 34 49  1  1  0  0  0
 35 50  1  1  0  0  0
 51 36  1  0  0  0  0
 52 37  1  0  0  0  0
 53 38  1  0  0  0  0
 54 41  2  0  0  0  0
 55 42  1  0  0  0  0
 56 10  1  0  0  0  0
 29 56  1  1  0  0  0
 57 19  1  0  0  0  0
 57 43  1  0  0  0  0
 58 27  1  0  0  0  0
 39 58  1  6  0  0  0
 59 40  1  0  0  0  0
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 61 12  1  0  0  0  0
 62 13  1  0  0  0  0
 63 14  1  0  0  0  0
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 65 20  1  0  0  0  0
 21 66  1  6  0  0  0
 23 67  1  6  0  0  0
 24 68  1  1  0  0  0
 25 69  1  1  0  0  0
 29 70  1  1  0  0  0
 34 71  1  6  0  0  0
 35 72  1  1  0  0  0
 39 73  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2969

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(=NN1CCN(C)CC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14-,22-13-,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

> <INCHI_KEY>
InChIKey=JQXXHWHPUNPDRT-XHVADFQNSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
87.57190387069016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
822.40512334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H58N4O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.0126463768296436

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
822.9402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.962023589864423

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.644977120973353

> <JCHEM_PKA_STRONGEST_BASIC>
15.131291841321955

> <JCHEM_POLAR_SURFACE_AREA>
223.63999999999993

> <JCHEM_REFRACTIVITY>
226.3379000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2969

> <NAME>
Rifampin

> <CAS>
13292-46-1

> <SYNONYMS>
3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin sv; RFP; Rifadin; Rifadine; Rifaldin; Rifampicin; Rifampicina; Rifampicinum; Rifoldin; Rimactan; Rimactane; Rofact; Tubocin

> <TYPES>
Organic Compound; Amine; Hydrazine; Ether; Amide; Ester; Drug; Nucleic Acid Synthesis Inhibitor; Leprostatic Agent; Enzyme Inhibitor; Antibiotic; Antibiotic, Antitubercular; Metabolite; Antituberculosis Agent; Synthetic Compound; Antitubercular Agent

$$$$

  Mrv0541 09051414392D          

 15 15  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2970

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
InChIKey=HEFNNWSXXWATRW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.85879188105696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-methylpropyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
206.2808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.73190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibuprofen, (+-)-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2970

> <NAME>
Ibuprofen

> <CAS>
15687-27-1

> <SYNONYMS>
(+-)-2-(P-Isobutylphenyl)propionic acid; (+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid; (+-)-Ibuprofen; (+-)-P-Isobutylhydratropic acid; (4-Isobutylphenyl)-alpha-methylacetic acid; (RS)-ibuprofen; 2-(4-Isobutylphenyl)propanoic acid; 4-Isobutylhydratropic acid; Act-3; Actiprofen; Adex; Adran; Advil; Advil Liqui-Gels; Aktren; Alges-X; Algoflex; Algofren; Alivium; alpha-(4-Isobutylphenyl)propionate; alpha-(4-Isobutylphenyl)propionic acid; alpha-(P-Isobutylphenyl)propionic acid; alpha-p-Isobutylphenylpropionate; alpha-p-Isobutylphenylpropionic acid; Amibufen; Anco; Anflagen; Apsifen; Artofen; Betagesic; Betaprofen; Bluton; Bonifen; Brufen; Brufort; Buburone; Bugesic; Buprovil; Burana; Butylenin; Caldolor; Calprofen; Cap-Profen; Children's Advil; Children's Elixsure; Children's Ibuprofen; Children's Motrin; Dalsy; Dismenol; Diverin; Dolgin; Dolgirid; Dolgit; Dolo-dolgit; Dolofort; Doloraz; Dolormin; Dorival; Duralbuprofen; Ebufac; EmuProfen; Epobron; Espidifen; Eve; Femadon; Fenbid; Fenpaed; Finalflex; Galprofen; Haltran; Herron Blue; i-profen	; Ibalgin; IBU; Ibu-attritin; IBU-Ratiopharm; Ibu-Vivimed; Ibuflam; Ibugel; Ibugesic; IbuHEXAL; Ibuleve; Ibum; Ibumax; Ibumetin; Ibumidol; Ibupain; Ibuprocin; Ibuprom; Ibuprophen; Ibuprosyn; Ibuprox; Ibustar; Ibutid; Ibux; Ibuxin; Inabrin; Inoven; Ipren; Junior Strength Advil; Junior Strength Ibuprofen; Junior Strength Motrin; Kratalgin; Lamidon; Lebrufen; Liptan; Lotem; Medicol; Medipren; Midol IB; Motrin; Mynosedin; Mypaid; Myprodol; Narfen; Naron Ace	; Neobrufen; NeoProfen; Nobfen; Nobgen; Norvectan; Nuprin; Nureflex; Nurofen; Orbifen; p-Isobutyl-2-phenylpropionate; p-Isobutyl-2-phenylpropionic acid; p-Isobutylhydratropate; p-Isobutylhydratropic acid; Panafen; Para-isobutylhydratropic acid; Pediaprofen; Perifar; Profin; Ranfen; Rapidol; Ratiodolor; Rimafen; Roidenin; Rufen; Salvarina; Seclodin; Solpaflex; Speedpain NANO; Spidifen; Suspren; Tabalon; Tefin; Trendar; Unafen; Upfen; Urem

> <TYPES>
Organic Compound; Drug; Food Toxin; Analgesic, Non-Narcotic; Anti-Inflammatory Agent; Analgesic; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414342D          

 17 18  0  0  0  0            999 V2000
   -0.5989   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  4  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2972

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(NC=C2CCN=C(C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

> <INCHI_KEY>
InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.724651081220692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanimidic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.3322714327006089

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
232.2783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.49348483177322

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.518449261218287

> <JCHEM_PKA_STRONGEST_BASIC>
6.600174650731001

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
66.80160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-n-acetyltryptamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2972

> <NAME>
Melatonin

> <CAS>
73-31-4

> <SYNONYMS>
5-Methoxy-N-acetyltryptamine; Circadin; Mela-T; Melatol; Melatonin (synth.) standard-grade; Melatonin (synth.) ultra-pure; Melatonine; Melovine; MT6; N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide; N-(2-(5-Methoxyindol-3-yl)ethyl)-Acetamide; N-(2-(5-Methoxyindol-3-yl)ethyl)acetamide; N-Acetyl-5-methoxy-tryptamine; N-Acetyl-5-methoxy-tryptamine Melatonine; N-Acetyl-5-methoxytryptamine; N-[2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide; N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-Acetamide; N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide; N-[2-(5-Methoxyindol-3-yl)ethyl]-Acetamide; N-[2-(5-Methoxyindol-3-yl)ethyl]acetamide; Nature'S Harmony; Regulin; Revital Melatonin; Rx Balance; Sleep Right; Vivitas; {N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-} Acetamide; {N-[2-(5-methoxyindol-3-yl)ethyl]-} Acetamide

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Central Nervous System Depressant; Food Toxin; Plant Toxin; Anticonvulsant; Antioxidant; Free Radical Scavenger; Metabolite; Nutraceutical; Adjuvant, Immunologic; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051416002D          

 22 24  0  0  0  0            999 V2000
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2973

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(C=C(C=C2)N(=O)=O)C(=NC1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)

> <INCHI_KEY>
InChIKey=DGBIGWXXNGSACT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54900201013658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.041068908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-ol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.5496473494621146

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
315.711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.793380186838844

> <JCHEM_PKA_STRONGEST_BASIC>
1.870000780521386

> <JCHEM_POLAR_SURFACE_AREA>
90.76999999999998

> <JCHEM_REFRACTIVITY>
84.7758

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clonazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2973

> <NAME>
Clonazepam

> <CAS>
1622-61-3

> <SYNONYMS>
1,3-dihydro-7-Nitro-5-(2-chlorophenyl)-2H-1,4.benzodiazepin-2-one; 5-(2-Chloro-phenyl)-7-nitro-1,3-dihydro-benzo[e][1,4]diazepin-2-one; 5-(2-Chlorophenyl)-7-nitro-1H-benzo[e][1,4]diazepin-2(3H)-one; 5-(O-Chlorophenyl)-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one; Antelepsin; Chlonazepam; CLONAZEPAM; Clonazepamum; Iktorivil; Klonopin; Rivotril

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anticonvulsant; Benzodiazepine; GABA Modulator; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 39 41  0  0  1  0            999 V2000
   -2.6412    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    6.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  6  0  0  0
 20  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  6  0  0  0
 21 11  1  0  0  0  0
 22  5  1  6  0  0  0
 22 10  1  0  0  0  0
 23  8  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  1  1  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  1  0  0  0
 28 17  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 25 29  1  1  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 20 34  1  1  0  0  0
 21 35  1  1  0  0  0
 22 36  1  1  0  0  0
 25 37  1  6  0  0  0
 26 38  1  6  0  0  0
 27 39  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2974

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(\C(\[H])=C1/C[C@@]([H])(O)CC[C@]1([H])C)=C1\CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
InChIKey=ILYCWAKSDCYMBB-OPCMSESCSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.03737600998378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
398.354866094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H46O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3E,4S)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
7.3982040053333336

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MASS>
398.6642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29617454701159

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3570532531371313

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.11219999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrotachysterol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2974

> <NAME>
Dihydrotachysterol

> <CAS>
67-96-9

> <SYNONYMS>
Anti-tetany substance 10; AT 10; Atiten; Dihidrotaquisterol; Dihydral; Dihydrotachysterolum; Dygratyl; Hytakerol; Tachystin; Vitamin D4

> <TYPES>
Organic Compound; Drug; Antihypocalcemic Agent; Bone Density Conservation Agent; Vitamin; Antihypoparathyroid Agent; Vitamin D; Metabolite; Synthetic Compound; Antithyroid Agent

$$$$

  Mrv0541 09051416012D          

 20 22  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2975

> <DATABASE_NAME>
t3db

> <SMILES>
C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2

> <INCHI_KEY>
InChIKey=CYXKNKQEMFBLER-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.13814370960853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.276950125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H35N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-dicyclohexylethyl)piperidine

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.531308548333334

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MASS>
277.4879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.57935259054534

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.22859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perhexiline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2975

> <NAME>
Perhexiline

> <CAS>
6621-47-2

> <SYNONYMS>
(+)-2-(2,2-Dicyclohexylethyl)piperidine; (-)-2-(2,2-Dicyclohexylethyl)piperidine; 2-(2,2-Dicyclohexylethyl)piperidine; Perhexilene; Perhexilina; Perhexilinum; Perhexilline

> <TYPES>
Organic Compound; Amine; Drug; Calcium Channel Blocker; Cardiovascular Agent; Vasodilator Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414392D          

 19 20  0  0  0  0            999 V2000
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2976

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

> <INCHI_KEY>
InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.88019598623064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(diphenylmethoxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.651907262

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
255.3547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128683956

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
79.92700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenhydramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2976

> <NAME>
Diphenhydramine

> <CAS>
58-73-1

> <SYNONYMS>
2-(Benzhydryloxy)-N,N-dimethylethylamine; 2-diphenylmethoxy-N,N-demthylethanamine; Aleryl; Alledryl; Allerdryl; Allergan; Allergina; alpha-(2-Dimethylaminoethoxy)diphenylmethane; Banophen; Baramine; Beldin; Belix; Benadryl; Bendylate; Benylan; Benzantin; beta-Dimethylaminoethanol diphenylmethyl ether; beta-Dimethylaminoethyl benzhydryl ether; Dermodrin; Desentol; Dibondrin; Difenhidramina; Difenhydramine; Dimedrol; Dimedrolum; Dimethylamine benzhydryl ester; Diphamine; Diphantine; Diphen; Diphenhist; Diphenhydraminum; Dobacen; Dormarex 2; Genahist; Histaxin; Hyrexin; N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine; Nytol Quickcaps; Nytol Quickgels; O-benzhydryldimethylaminoethanol; Restamin; Siladryl; Silphen Cough; β-dimethylaminoethyl benzhydryl ether

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Antiparkinson Agent; Antiemetic; Antidyskinetic; Hypnotic and Sedative; Antitussive Agent; Anesthetic; Anesthetic, Local; Anti-Allergic Agent; Histamine H1 Antagonist; Antipruritic; Metabolite; Ethanolamine Derivative; Synthetic Compound

$$$$

  Mrv0541 09051416012D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2977

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CCC(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)

> <INCHI_KEY>
InChIKey=PJDFLNIOAUIZSL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.736023322218958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminohex-5-enoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-2.0949147846992218

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
129.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6081127693185415

> <JCHEM_PKA_STRONGEST_BASIC>
9.905622436434145

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
34.2907

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vigabatrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2977

> <NAME>
Vigabatrin

> <CAS>
60643-86-9

> <SYNONYMS>
4-Amino-5-hexenoic acid; gamma-Vinyl GABA; gamma-Vinyl-gamma-aminobutyric acid; GVG; Sabril; Sabrilan; Sabrilex; Vigabatrina; Vigabatrine; Vigabatrinum

> <TYPES>
Organic Compound; Amine; Drug; Enzyme Inhibitor; Anticonvulsant; GABA Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414412D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2982

> <DATABASE_NAME>
t3db

> <SMILES>
CS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

> <INCHI_KEY>
InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.9064758669259145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
78.013935504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfinylmethane

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.407865647333333

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MASS>
78.133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.980512777159161

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.7254

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl sulfoxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2982

> <NAME>
Dimethyl sulfoxide

> <CAS>
67-68-5

> <SYNONYMS>
(CH3)2SO; (methylsulfinyl)methane; Dimethyl sulfoxixde; Dimethyl sulfur oxide; Dimethyl sulphoxide; Dimethyl sulpoxide; Dimethyli sulfoxidum; Dimethylsulfoxid; Dimethylsulfoxyde; Dimetil sulfoxido; DMSO; Methylsulfinylmethane; Rimso-50; S(O)Me2; Sulfinylbis(methane)

> <TYPES>
Organic Compound; Solvent; Drug; Food Toxin; Analgesic, Non-Narcotic; Free Radical Scavenger; Metabolite; Cryoprotective Agent; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416012D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2983

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC=C(F)C(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

> <INCHI_KEY>
InChIKey=XRECTZIEBJDKEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.068982906003454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
129.03383997

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4FN3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-6-imino-1,6-dihydropyrimidin-2-ol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
0.2875175503333333

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
129.0925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.130223285180747

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.414960052213551

> <JCHEM_PKA_STRONGEST_BASIC>
2.6574779230269474

> <JCHEM_POLAR_SURFACE_AREA>
68.47

> <JCHEM_REFRACTIVITY>
39.1659

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorocytosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2983

> <NAME>
Flucytosine

> <CAS>
2022-85-7

> <SYNONYMS>
5-FC; 5-Fluorocystosine; 5-Fluorocytosin; 5-Fluorocytosine; 5-Flurocytosine; Ancobon; Ancotil; Flucytosin; Fluocytosine; Fluorcytosine; Flusine

> <TYPES>
Organic Compound; Amine; Organofluoride; Drug; Antimetabolite; Antifungal Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416012D          

 34 38  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    8.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    9.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    6.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    7.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   10.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    6.6536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17  3  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  2  0  0  0  0
 27  6  2  0  0  0  0
 27 26  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 26  1  0  0  0  0
 31 28  2  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2984

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=CC=CC=C2N1C1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)

> <INCHI_KEY>
InChIKey=YVUQSNJEYSNKRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.096330465364645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
461.227868975

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H29F2N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-1H-1,3-benzodiazol-2-ol

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.499169469000002

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MASS>
461.5462

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.669434893621382

> <JCHEM_PKA_STRONGEST_BASIC>
9.577427266043362

> <JCHEM_POLAR_SURFACE_AREA>
41.290000000000006

> <JCHEM_REFRACTIVITY>
130.41649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimozide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2984

> <NAME>
Pimozide

> <CAS>
2062-78-4

> <SYNONYMS>
Halomonth; Neoperidole; Opiran; Orap; Pimozida; Pimozidum

> <TYPES>
Organic Compound; Amine; Organofluoride; Drug; Antipsychotic Agent; Dopamine Antagonist; Antidyskinetic; Metabolite; Synthetic Compound; Anti-Dyskinesia Agent

$$$$

  Mrv0541 09051414462D          

 22 24  0  0  1  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  1  0  0  0
 13  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 17 20  1  1  0  0  0
 12 21  1  6  0  0  0
 17 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2985

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@@]([H])(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12)NC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.330253320625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.073804963

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17Cl2N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1492999736666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
306.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.853307918944921

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
85.74099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertraline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2985

> <NAME>
Sertraline

> <CAS>
79617-96-2

> <SYNONYMS>
(+)-Sertraline; (1S,4S)-Sertraline; (1S-cis)-1,2,3,4-Tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine; Apo-Sertraline; cis-(+)-Sertraline; CP 51974; Lustral; Sertralina; Sertraline hydrochloride; Sertralinum; Zoloft

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Food Toxin; Antidepressant; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09051416022D          

 13 13  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2987

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(CC)C(O)=NCC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)

> <INCHI_KEY>
InChIKey=SIDLZWOQUZRBRU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.026393500842573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
183.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diethyl-6-hydroxy-3-methyl-2,3,4,5-tetrahydropyridin-4-one

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.501474155846764

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
183.2475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.206573242138525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.387206252841105

> <JCHEM_PKA_STRONGEST_BASIC>
5.930633386557034

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
50.771800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyprylon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2987

> <NAME>
Methyprylon

> <CAS>
125-64-4

> <SYNONYMS>
Dea No. 2575; Dimerin; Methprylon; Methyprolon; Methyprylone; Methyprylonum; Metiprilon; Metiprilona; Metiprilone; Noctan; Nodular; Noludar

> <TYPES>
Organic Compound; Amine; Amide; Drug; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416022D          

 25 27  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  2  0  0  0  0
 15  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  0  0  0  0
 23 11  2  0  0  0  0
 24  6  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2988

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

> <INCHI_KEY>
InChIKey=BYBLEWFAAKGYCD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
39.720216137909894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
413.986023908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14Cl4N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.956368360333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
416.129

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901565906

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
103.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2988

> <NAME>
Miconazole

> <CAS>
22916-47-8

> <SYNONYMS>
1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole; 1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole; Daktarin; Decocort; Desenex; Femizol-M; Gyno-Daktarin; MCZ; Micatin; Miconazex; Monistat; Monistat-Derm; Oravig; Zeasorb-AF; Zimycan

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Synthetic Compound; 14-alpha Demethylase Inhibitor

$$$$

  Mrv0541 09051414392D          

 19 20  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2989

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

> <INCHI_KEY>
InChIKey=SOYKEARSMXGVTM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.747295572425983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.123676325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.5849509150000003

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
274.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.474711663883962

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
80.8503

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorpheniramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2989

> <NAME>
Chlorpheniramine

> <CAS>
132-22-9

> <SYNONYMS>
1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane; 1-(P-Chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine; 2-[P-chloro-alpha-[2-(dimethylamino)Ethyl]benzyl]pyridine; 3-(P-Chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine; Aller-Chlor; Chlo-Amine; Chlor-trimeton; Chlor-Tripolon; Chloropheniramine maleate; Chlorophenylpyridamine; Chlorphenamin; Chlorphenamine; Chlorphenamine hydrogen maleate; Chlorphenamine Maleate; Chlorphenaminum; Chlorpheniaramine maleate; Chlorpheniramine Maleate; Chlorpheniraminum; Clofeniramina; Clorfenamina; Clorfeniramina; gamma-(4-Chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine; gamma-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine; Haynon; Piriton; Teldrin; γ-(4-chlorophenyl)-γ-(2-pyridyl)propyldimethylamine

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Food Toxin; Anti-Allergic Agent; Histamine H1 Antagonist; Antipruritic; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416022D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  4  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2990

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)N=C(O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)

> <INCHI_KEY>
InChIKey=XPFRXWCVYUEORT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.535893114618332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
178.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(C-hydroxycarbonimidoyl)imino]-2-phenylethan-1-ol

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
1.1691710119984526

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
178.1879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.748302299169254

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.526131540990385

> <JCHEM_PKA_STRONGEST_BASIC>
3.2744844892339864

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
58.8887

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenacemida

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2990

> <NAME>
Phenacemide

> <CAS>
63-98-9

> <SYNONYMS>
Carbamide phenylacetate; Phenacetylcarbamide; Phenacetylurea; Phenurone; Phenylacetylurea; Phenylacetyluree

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416022D          

 36 37  0  0  0  0            999 V2000
   -7.1447   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4480    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.0750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.8605    7.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 13  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 25 23  1  0  0  0  0
 26 16  2  0  0  0  0
 26 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 17  1  4  0  0  0
 31 27  2  0  0  0  0
 32 18  1  4  0  0  0
 32 28  2  0  0  0  0
 33  5  1  0  0  0  0
 33  6  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34  7  1  0  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
M  CHG  2  33   1  34   1
M  END
> <DATABASE_ID>
T3D2991

> <DATABASE_NAME>
t3db

> <SMILES>
CC[N+](CC)(CCN=C(O)C(O)=NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2

> <INCHI_KEY>
InChIKey=OMHBPUNFVFNHJK-UHFFFAOYSA-P

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.27244856863036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
536.267384862

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C28H42Cl2N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-chlorophenyl)methyl][2-({[(2-{[(2-chlorophenyl)methyl]diethylazaniumyl}ethyl)-C-hydroxycarbonimidoyl](hydroxy)methylidene}amino)ethyl]diethylazanium

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
-1.9941931936101576

> <ALOGPS_LOGS>
-8.10

> <JCHEM_MASS>
537.564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
6.9556632684376725

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.518758621575204

> <JCHEM_PKA_STRONGEST_BASIC>
0.6338913059657053

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
174.6144

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-chlorophenyl)methyl][2-({[(2-{[(2-chlorophenyl)methyl]diethylammonio}ethyl)-C-hydroxycarbonimidoyl](hydroxy)methylidene}amino)ethyl]diethylazanium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2991

> <NAME>
Ambenonium

> <CAS>
7648-98-8

> <SYNONYMS>
Ambenonium base; Ambenonum; Mysuran; Mytelase

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anti-Arrhythmia Agent; Antimyasthenic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416032D          

 24 26  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  2  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2992

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2

> <INCHI_KEY>
InChIKey=LEZWWPYKPKIXLL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76071328355927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.024996233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Cl3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.352323684

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
381.684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.26279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
econazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2992

> <NAME>
Econazole

> <CAS>
27220-47-9

> <SYNONYMS>
(+-)-Econazole; 1-(2,4-Dichloro-beta-((P-chlorobenzyl)oxy)phenethyl)imidazole; Econazole Nitrate; Ecostatin; ECOZA; Gyno-Pevaryl; Ifenec; Palavale; Pevaryl; Spectazole

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416032D          

 33 36  0  0  0  0            999 V2000
   -2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -5.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -3.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 20  2  0  0  0  0
 22  9  2  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 26 21  1  0  0  0  0
 27 24  2  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 13  1  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 25  2  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2995

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3

> <INCHI_KEY>
InChIKey=VRBKIVRKKCLPHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.96464234150779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
469.224453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32ClN5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.652967894333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
470.007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044376629501

> <JCHEM_POLAR_SURFACE_AREA>
51.620000000000005

> <JCHEM_REFRACTIVITY>
132.376

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nefazodone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2995

> <NAME>
Nefazodone

> <CAS>
83366-66-9

> <SYNONYMS>
1-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-3-ethyl-4-(2-phenoxyethyl)-delta2-1,2,4-triazolin-5-one; Dutonin; Nefazodona; Nefazodonum; Serzone

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Analgesic; Antidepressant; Antidepressant, Second-Generation; Metabolite; Serotonin Agent; Synthetic Compound; Antidepressive Agent; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051416032D          

 20 22  0  0  0  0            999 V2000
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2996

> <DATABASE_NAME>
t3db

> <SMILES>
CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

> <INCHI_KEY>
InChIKey=HCYAFALTSJYZDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.045297882551864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.178298714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propyl)(methyl)amine

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.895520857

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
266.3807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.018711766113656

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
85.31089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desipramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2996

> <NAME>
Desipramine

> <CAS>
50-47-5

> <SYNONYMS>
3-(10,11-DIHYDRO-5H-dibenzo[b,F]azepin-5-yl)-N-methylpropan-1-amine; 5-(gamma-Methylaminopropyl)iminodibenzyl; 5-(γ-methylaminopropyl)iminodibenzyl; Demethylimipramine; Desimipramine; Desimpramine; Desipramin; Desipramina; Desipraminum; Desmethylimipramine; Dezipramine; Dimethylimipramine; DMI; Methylaminopropyliminodibenzyl; Monodemethylimipramine; N-(3-methylaminopropyl)iminobibenzyl; Norimipramine; Norpramin; Norpramine; Pertofran; Pertofrane

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Enzyme Inhibitor; Antidepressant; Norepinephrine Reuptake Inhibitor; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09051416032D          

 27 30  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    5.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    4.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    5.7147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.9192    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    5.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    4.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  3  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 24 12  2  0  0  0  0
 25  7  1  0  0  0  0
 25  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 10  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2997

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CSC2=C1C=CC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2

> <INCHI_KEY>
InChIKey=JLGKQTAYUIMGRK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
43.01146887303372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
435.997066923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15Cl3N2OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
6.228348480333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
437.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901573991

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
111.60289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertaconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2997

> <NAME>
Sertaconazole

> <CAS>
99592-32-2

> <SYNONYMS>
Demofix; Ertaczo; Sertaconazol; Sertaconazolum

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414352D          

 16 16  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2999

> <DATABASE_NAME>
t3db

> <SMILES>
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

> <INCHI_KEY>
InChIKey=SNPPWIUOZRMYNY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.21262576249953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
239.10769191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2661124519999998

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
239.741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28641838207084

> <JCHEM_PKA_STRONGEST_BASIC>
8.215779524538618

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
67.6994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bupropion

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2999

> <NAME>
Bupropion

> <CAS>
34841-39-9

> <SYNONYMS>
(+-)-Bupropion; Amfebutamona; Amfebutamone; Amfebutamonum; Aplenzin; Budeprion; BUPROBAN; Elontril; Forfivo; Prexaton; Voxra; Wellbatrin; Wellbutrin; Wellbutrin SR; Wellbutrin XL; Zyban

> <TYPES>
Organic Compound; Organochloride; Amine; Ester; Drug; Food Toxin; Antidepressant; Dopamine Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051416032D          

 27 29  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 15  1  0  0  0  0
 27  4  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3000

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(NCC2=C(C)C3=C(NC(=N)NC3=N)C=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)

> <INCHI_KEY>
InChIKey=NOYPYLRCIDNJJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.18557851550186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
369.180089627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,4-diimino-5-methyl-1,2,3,4-tetrahydroquinazolin-6-yl)methyl]-3,4,5-trimethoxyaniline

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.1210294413333326

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
369.4176

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.545906320881805

> <JCHEM_PKA_STRONGEST_BASIC>
9.202162182140446

> <JCHEM_POLAR_SURFACE_AREA>
111.48000000000002

> <JCHEM_REFRACTIVITY>
127.9573

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimetrexato

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3000

> <NAME>
Trimetrexate

> <CAS>
52128-35-5

> <SYNONYMS>
CI-898; Neutrexin; TMQ; TMX; Trimetrexato; Trimetrexatum; Trimetrexic acid

> <TYPES>
Organic Compound; Amine; Ether; Drug; Folic Acid Antagonist; Antimetabolite, Antineoplastic; Antifungal Agent; Antibiotic; Metabolite; Antiprotozoal Agent; Synthetic Compound

$$$$

  Mrv0541 09051416042D          

 18 18  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3003

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3

> <INCHI_KEY>
InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39998859601159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.113505569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4841019340000003

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
270.755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.96155163061007

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
75.1048

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroprocaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3003

> <NAME>
Chloroprocaine

> <CAS>
133-16-4

> <SYNONYMS>
2-Chloroprocaine; 4-amino-2-Chlorobenzoic acid 2-(diethylamino)ethyl ester; Chloroprocain; Chloroprocainum; Chlorprocaine; Cloroprocaina; Nesacaine; Nesacaine-CE; Piocaine

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Ester; Drug; Anesthetic, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416042D          

 18 19  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3004

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)

> <INCHI_KEY>
InChIKey=YHXISWVBGDMDLQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.65951879195687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.097855505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.4517509229999999

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
268.739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.732517018798415

> <JCHEM_PKA_STRONGEST_BASIC>
6.017500313258561

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
71.9315

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arima

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3004

> <NAME>
Moclobemide

> <CAS>
71320-77-9

> <SYNONYMS>
4-Chlor-N-(2-morpholinoethyl)benzamid; 4-Chloro-N-(2-(4-morpholinyl)ethyl)benzamide; 4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide; Aurorix; Manerix; Moclaime; Moclamide; Moclamine; Moclobemid; Moclobemida; Moclobemidum; p-Chloro-N-(2-morpholinoethyl)benzamide

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Ester; Drug; Antidepressant; Metabolite; Monoamine Oxidase Inhibitor; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09051416042D          

 20 21  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3005

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=QVYRGXJJSLMXQH-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.803214237987664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[(2-methylphenyl)(phenyl)methoxy]ethyl})amine

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.1653286513333345

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
269.3813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86708705664583

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
84.9682

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orphenadrine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3005

> <NAME>
Orphenadrine

> <CAS>
83-98-7

> <SYNONYMS>
2-(phenyl-o-tolylmethoxy)ethyldimethylamine; 2-methyldiphenhydramine; Antiflex; Banflex; beta-Dimethylaminoethyl 2-methylbenzhydryl ether; Biorphen; Dimethyl-[2-(phenyl-O-tolyl-methoxy)-ethyl]-amine; Disipal; Flexoject; Mephenamine; Mio-Rel; Myolin; N,N-Dimethyl-2-(alpha-2-tolylbenzoyloxy)ethylamine; N,N-Dimethyl-2-(phenyl(O-tolyl)methoxy)ethanamine; N,N-Dimethyl-2-[(O-methyl-alpha-phenylbenzyl)oxy]ethylamine; Norflex; O-Methyldiphenhydramine; o-monomethyldiphenhydramine; OrfenAce; Orfenadrina; Orfro; Orphenadine; Orphenadrin; ORPHENADRINE; Orphenadrine Citrate; Orphenadrinum; Orphenate; Orphenedrine; Phenyl-O-tolylmethyl dimethyaminoethyl ether; β-dimethylaminoethyl 2-methylbenzhydryl ether

> <TYPES>
Organic Compound; Amine; Ether; Drug; Muscle Relaxant, Central; Antiparkinson Agent; Antidyskinetic; Parasympatholytic; Muscarinic Antagonist; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound

$$$$

  Mrv0541 09051416052D          

 17 18  0  0  0  0            999 V2000
    0.4323    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3006

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(C(O)=NC(=O)N=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.47031540239377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-4,6-dihydroxy-5-phenyl-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.141331736666666

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
232.2353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.6982293145962615

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9703198086629774

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527738273875007

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
60.389700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pheno

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3006

> <NAME>
Phenobarbital

> <CAS>
50-06-6

> <SYNONYMS>
5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione; 5-Ethyl-5-phenylbarbituric acid; 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-Phenyl-5-ethylbarbituric acid; Fenobarbital; Luminal; Phenobarbitol; Phenobarbitone; Phenobarbituric acid; Phenylaethylbarbitursaeure; Phenylethylbarbiturate; Phenylethylbarbituric acid; Phenylethylbarbitursaeure; Phenylethylmalonylurea

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; GABA Modulator; Excitatory Amino Acid Antagonist; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416052D          

 17 18  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -0.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3009

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(C2=CC=C(Cl)C=C2)S(=O)(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3

> <INCHI_KEY>
InChIKey=WEQAYVWKMWHEJO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.71215255884626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
273.022641652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12ClNO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-3-methyl-1λ⁶,3-thiazinane-1,1,4-trione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9171674296666675

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
273.736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.072128640163584

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4351068204794757

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
64.88000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
muskel

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3009

> <NAME>
Chlormezanone

> <CAS>
80-77-3

> <SYNONYMS>
(+-)-Chlormezanone; (±)-chlormezanone; 2-(P-Chlorophenyl)tetrahydro-3-methyl-4H-1,3-thiazin-4-one 1,1-dioxide; 2-(P-Chlorphenyl)-3-methyl-1,3-perhydrothiazin-4-on-1,1-dioxide; Chlormethazanone; Chlormethazone; Chlormezanon; Chlormezanona; Chlormezanonum; Clormetazanone; Clormetazon; Clormezanona; Clormezanone; Dichloromethazanone; Dichloromezanone; Dl-Chlormezanone; Fenaprim; Trancopal

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Muscle Relaxant, Central; Antipsychotic Agent; Anti-Anxiety Agent; Benzodiazepine; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 27 30  0  0  1  0            999 V2000
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  1  1  1  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  1  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19  3  1  6  0  0  0
 19  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  6  0  0  0
 22 13  2  0  0  0  0
 16 23  1  1  0  0  0
 19 24  1  1  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3010

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=YLRFCQOZQXIBAB-RBZZARIASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.66776063125571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
336.210072999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29FO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,14S,15S,17S)-1-fluoro-14,17-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.3808420980000005

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
336.4409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.619128292066843

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.601726563596163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9899243323854225

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.18849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoxymesterone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3010

> <NAME>
Fluoxymesterone

> <CAS>
76-43-7

> <SYNONYMS>
11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-4-androster-3-one; 17alpha-Methyl-9alpha-fluoro-11beta-hydroxytesterone; 17α-Methyl-9α-fluoro-11β-hydroxytesterone; 9-Fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one; 9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone; Androfluorene; Androfluorone; Androxy; Fluossimesterone; Fluoximesterona; Fluoximesterone; Fluoximesteronum; Fluoxymesteronum; Fluoxymestrone; Halotestin; Ora-Testryl; Testoral; U-Gono; UItandren

> <TYPES>
Organic Compound; Organofluoride; Ester; Drug; Anabolic Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 25 28  0  0  1  0            999 V2000
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  1  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  2  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 13 23  1  6  0  0  0
 16 24  1  6  0  0  0
 18 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3011

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CSC)CN(CCC)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1

> <INCHI_KEY>
InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.41240281279565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.181669532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.225289858

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MASS>
314.488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.350344088893937

> <JCHEM_PKA_STRONGEST_BASIC>
9.486434456169022

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
97.01669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pergolide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3011

> <NAME>
Pergolide

> <CAS>
66104-22-1

> <SYNONYMS>
Pergolida; Pergolide Mesylate; Pergolide Methanesulfonate; Pergolidum; Permax

> <TYPES>
Organic Compound; Amine; Ether; Drug; Central Nervous System Agent; Antiparkinson Agent; Antidyskinetic; Dopamine Agonist; Neuroprotective Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416052D          

 15 16  0  0  0  0            999 V2000
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3012

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=O)N(O)C(=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3

> <INCHI_KEY>
InChIKey=SCKYRAXSEDYPSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.13315400683067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.216589469333334

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
207.2689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.842140564132407

> <JCHEM_PKA_STRONGEST_BASIC>
-6.194129902384247

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
60.907399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penlac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3012

> <NAME>
Ciclopirox

> <CAS>
29342-05-0

> <SYNONYMS>
6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone; Batrafen; Ciclodan; Ciclopirox Olamin; Ciclopirox-Olamin; Ciclopiroxolamine; Ciclopiroxum; CNL8; HOE 296b; HOE-296b; Loprox; Mycoster; Penlac; Stieprox

> <TYPES>
Organic Compound; Ester; Drug; Antifungal Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416062D          

 10  9  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3013

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)OC(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H

> <INCHI_KEY>
InChIKey=DPYMFVXJLLWWEU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.894538512813007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
168.000983916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2F6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.4025108229999996

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
168.0378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.870108514803245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810489555332021

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
18.120499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desflurane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3013

> <NAME>
Desflurane

> <CAS>
57041-67-5

> <SYNONYMS>
(+-)-2-Difluoromethyl 1,2,2,2-tetrafluoroethyl ether; 1,1,1,2-Tetrafluoro-2-(difluoromethoxy)ethane; Desflurano; Desfluranum; Difluoromethyl 1,2,2,2-tetrafluoroethyl ether; Suprane

> <TYPES>
Organic Compound; Organofluoride; Drug; Anesthetic, Inhalation; Neuroprotective Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0300

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28666217908108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
216.972014544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8AsNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminophenyl)arsonic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.1748284467214158

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
217.0542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.126357748383963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9523158772838776

> <JCHEM_PKA_STRONGEST_BASIC>
2.731072532351664

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
36.7468

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsanilic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0300

> <NAME>
Arsanilic acid

> <CAS>
98-50-0

> <SYNONYMS>
(4-Aminophenyl)arsonic acid; (p-Aminophenyl)arsonic acid; 4-Aminobenzenearsonic acid; 4-aminophenylarsonic acid; 4-Arsanilic acid; Aminophenylarsine acid; Antoxylic acid; Arsanilate; Atoxylic acid; o-Aminobenzenearsonic acid; o-Arsanilic acid; p-Aminobenzenearsonic acid; p-Aminophenylarsine acid; p-Aminophenylarsonic acid; p-Anilinearsonic acid; p-Arsanilic acid; Pro-gen; Pro-Gen 227 Premix; Progen 90; R-sonic

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204152D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0025

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

> <INCHI_KEY>
InChIKey=AHJKRLASYNVKDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.391146014267466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
317.953661148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.110364791333334

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MASS>
320.041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.9654

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorodiphenyldichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0025

> <NAME>
P,P'-DDD

> <CAS>
72-54-8

> <SYNONYMS>
(Dichlorodiphenyl)dichloroethane; 1, 1-Bis(4-chlorophenyl)-2,2-dichloroethane; 1, 1-Bis(p-chlorophenyl)-2,2-dichloroethane; 1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene); 1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]; 1,1-Bis(4-chlorophenyl)-2,2-dichloroethane; 1,1-Bis(p-Chlorophenyl)-2,2-dichloroethane; 1,1-Dichloor-2,2-bis(4-chloor fenyl)-ethaan; 1,1-Dichlor-2,2-bis(4-chlor-phenyl)-aethan; 1,1-Dichloro-2, 2-bis(4-chlorophenyl)ethane; 1,1-Dichloro-2, 2-bis(p-chlorophenyl)ethane; 1,1-Dichloro-2, 2-di(4-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane (DDD); 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(parachlorophenyl)ethane; 1,1-Dichloro-2,2-di(4-chlorophenyl)ethane; 1,1-Dicloro-2,2-bis(4-cloro-fenil)-etano; 1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene; 2,2-Bis(4-chlorophenyl)-1,1-dichloroethane; 2,2-Bis(p-chlorophenyl)-1, 1-dichloroethane; 2,2-Bis(p-chlorophenyl)-1,1-dichloroethane; 2,2-bis-(4-chlorophenyl)-1,1-dichloroethane; 4,4'-DDD solution; DDD; DDD(p,p'); Dichloro-2,2-bis(p-chlorophenyl)ethane; Dichlorodiphenyl dichloroethane; Dichlorodiphenyldichloroethane; Dilene; p, p'-(dichlorodiphenyl)dichloroethane; p,p'-(dichlorodiphenyl)dichloroethane; P,P'-ddd; p,p'-DDD; P,p'-dichlorodip henyl dichloroethane; p,p'-dichlorodiphenyl dichloroethane; p,p'-Dichlorodiphenyl-2,2-dichloroethylene; p,p'-dichlorodiphenyldichloroethane; p,p'-dichlorodiphenyldichloroethane (DDD); p,p'-TDE; p,p-DDD; Rhothane; Rhothane d-3; Rothane; TDE; Tetrachlorodiphenylethane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 17 17  0  0  1  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  2  1  1  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3014

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CC1=CC(=CC=C1)C(F)(F)F)NCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=DBGIVFWFUFKIQN-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.74145128771699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
231.123484132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16F3N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]amine

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.4714873116666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
231.2573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215413995825989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
59.2021

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexfenfluramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3014

> <NAME>
Dexfenfluramine

> <CAS>
3239-44-9

> <SYNONYMS>
(+)-fenfluramine; (S)-fenfluramine; (S)-N-Ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine; Adifax; D-N-Ethyl-alpha-methyl-m-trifluoromethylphenethylamine; Dexfenfluramina; Dexfenfluraminum; Dextrofenfluramine; Redux

> <TYPES>
Organic Compound; Amine; Organofluoride; Drug; Food Toxin; Serotonin Uptake Inhibitor; Appetite Depressant; Serotonin Agonist; Anti-Obesity Agent; Metabolite; Serotonin Reuptake Inhibitor; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 09051416072D          

 27 30  0  0  0  0            999 V2000
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  2  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  2  0  0  0  0
 26 17  2  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3016

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN(CC1)C(=O)OC1N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3

> <INCHI_KEY>
InChIKey=GBBSUAFBMRNDJC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62614374399234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
388.105066147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.8065430329999994

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
388.808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198310252094071

> <JCHEM_PKA_STRONGEST_BASIC>
6.887475363054237

> <JCHEM_POLAR_SURFACE_AREA>
91.76

> <JCHEM_REFRACTIVITY>
95.88549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zopiclone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3016

> <NAME>
Zopiclone

> <CAS>
43200-80-2

> <SYNONYMS>
(+-)-zopiclone; (±)-zopiclone; 6-(5-Chloro-2-pyridinyl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methyl-1-piperazinecarboxylate; Amoban; Imovane; Rhovane; Zimovane; Zopiclona; Zopiclonum

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Ester; Drug; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 47 53  0  0  1  0            999 V2000
    8.1760   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5766    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9059    0.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2490    1.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4644    1.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190   -0.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  2  0  0  0  0
 23 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  6  0  0  0
 25 10  1  0  0  0  0
 26 19  2  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  2  0  0  0  0
 18 28  1  1  0  0  0
 29 24  1  0  0  0  0
 31 17  1  1  0  0  0
 31 30  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  2  0  0  0  0
 31 35  1  6  0  0  0
 36  5  1  0  0  0  0
 36 15  1  0  0  0  0
 36 23  1  0  0  0  0
 37 11  1  0  0  0  0
 37 25  1  0  0  0  0
 37 29  1  0  0  0  0
 38 24  1  0  0  0  0
 38 30  1  0  0  0  0
 38 32  1  0  0  0  0
 28 39  1  4  0  0  0
 40 29  2  0  0  0  0
 41 30  2  0  0  0  0
 32 42  1  6  0  0  0
 43 31  1  0  0  0  0
 43 32  1  0  0  0  0
 18 44  1  6  0  0  0
 23 45  1  1  0  0  0
 24 46  1  1  0  0  0
 25 47  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3017

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=C(Br)NC4=CC=CC(=C34)C2=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

> <INCHI_KEY>
InChIKey=OZVBMTJYIDMWIL-AYFBDAFISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
67.33204318330692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
653.221282062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H40BrN5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
2.52086518549093

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
654.595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.70878134104157

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2454393624740385

> <JCHEM_PKA_STRONGEST_BASIC>
6.998974218468913

> <JCHEM_POLAR_SURFACE_AREA>
121.70000000000002

> <JCHEM_REFRACTIVITY>
166.03410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromocriptina

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3017

> <NAME>
Bromocriptine

> <CAS>
25614-03-3

> <SYNONYMS>
(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman; (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione; (5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman; 2-Bromo-alpha-ergocryptine; 2-Bromo-alpha-ergokryptin; 2-Bromo-alpha-ergokryptine; 2-bromo-α-ergocryptine; 2-bromo-α-ergokryptin; 2-bromo-α-ergokryptine; Apo-Bromocriptine; Bagren; Bromergocryptine; Bromocriptin; Bromocriptina; Bromocriptine Methanesulfonate; Bromocriptinum; Bromocryptine; Bromoergocriptine; Bromoergocryptine; CYCLOSET; Ergoset; Parlodel; Parlodel Snaptabs; Pravidel

> <TYPES>
Organic Compound; Amine; Organobromide; Ether; Amide; Bromide Compound; Drug; Antiparkinson Agent; Antidyskinetic; Hormone Antagonist; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 13 13  0  0  1  0            999 V2000
   -1.8405    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3019

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](CC)(N1CCCC1=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=HPHUVLMMVZITSG-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.692865821342007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
170.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-oxopyrrolidin-1-yl)butanimidic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-2.418926774348445

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
170.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1915864354226207

> <JCHEM_PKA_STRONGEST_BASIC>
13.021417479123182

> <JCHEM_POLAR_SURFACE_AREA>
64.39

> <JCHEM_REFRACTIVITY>
55.0159

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
keppra XR

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3019

> <NAME>
Levetiracetam

> <CAS>
102767-28-2

> <SYNONYMS>
e Keppra; Keppra; Levetiracetamum; Levetiractam; Levitiracetam

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Nootropic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416092D          

 32 34  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 23  9  1  0  0  0  0
 24  6  1  0  0  0  0
 24 10  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3020

> <DATABASE_NAME>
t3db

> <SMILES>
OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2

> <INCHI_KEY>
InChIKey=KKZJGLLVHKMTCM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.924662700458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
444.200884648

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N4O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.754485079982052

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
444.4809

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.276853759015694

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.205861503763582

> <JCHEM_PKA_STRONGEST_BASIC>
9.22150408839988

> <JCHEM_POLAR_SURFACE_AREA>
163.17999999999998

> <JCHEM_REFRACTIVITY>
123.53379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3020

> <NAME>
Mitoxantrone

> <CAS>
65271-80-9

> <SYNONYMS>
1,4-DIHYDROXY-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthracenedione; Mitoxanthrone; Mitoxantron; Mitoxantrona; Mitoxantronum; Novantrone

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Antineoplastic Agent; Analgesic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 26 27  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22  9  2  0  0  0  0
 22 12  1  0  0  0  0
 23 17  2  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3021

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCO\N=C(\C1=CN=CC=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+

> <INCHI_KEY>
InChIKey=GLLPUTYLZIKEGF-HAVVHWLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.932080630708874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.119127035

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(E)-{pyridin-3-yl[3-(trifluoromethyl)phenyl]methylidene}amino]oxy}pentanoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.1325716046939753

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
366.3344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501608187006646

> <JCHEM_PKA_STRONGEST_BASIC>
4.256382914628589

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
88.89430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ridogrel

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3021

> <NAME>
Ridogrel

> <CAS>
110140-89-1

> <SYNONYMS>
R-68070; Ridogrelum

> <TYPES>
Organic Compound; Organofluoride; Ether; Drug; Enzyme Inhibitor; Gastrointestinal Agent; Metabolite; Platelet Aggregation Inhibitor; Thrombolytic Agent; Synthetic Compound

$$$$

  Mrv0541 09051416102D          

 21 24  0  0  0  0            999 V2000
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19 10  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3023

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

> <INCHI_KEY>
InChIKey=CDCHDCWJMGXXRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.830587167345627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.067224079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.9000876929999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
294.738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.400705204108526

> <JCHEM_PKA_STRONGEST_BASIC>
4.971016976851028

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
94.4383

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3023

> <NAME>
Estazolam

> <CAS>
29975-16-4

> <SYNONYMS>
8-chloro-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine; Esilgan; Estazolamum; Eurodin; Nuctalon; ProSom

> <TYPES>
Organic Compound; Organochloride; Drug; Anticonvulsant; Anti-Anxiety Agent; GABA Modulator; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416112D          

 16 17  0  0  0  0            999 V2000
    1.8731    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    2.1885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    2.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3025

> <DATABASE_NAME>
t3db

> <SMILES>
CNC1(CCCCC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3

> <INCHI_KEY>
InChIKey=YQEZLKZALYSWHR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.973064430089615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
237.092041846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.347302666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
237.725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.78330470645551

> <JCHEM_PKA_STRONGEST_BASIC>
7.454261321661871

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.5538

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3025

> <NAME>
Ketamine

> <CAS>
6740-88-1

> <SYNONYMS>
(+-)-Ketamine; (-)-Ketamine; (S)-(-)-Ketamine; (S)-Ketamine; (±)-ketamine; 2-(2-Chloro-phenyl)-2-methylamino-cyclohexanone; 2-(methylamino)-2-(2-chlorophenyl)cyclohexanone; 2-(o-chlorophenyl)-2-(methylamino)-cyclohexanone; CI 581 base; DL-ketamine; Ketaject; Ketalar; Ketamina; KETAMINE; Ketamine Base; Ketamine HCL; Ketaminum; Ketanest; L-Ketamine; NMDA; Special k

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Analgesic; Excitatory Amino Acid Antagonist; General Anesthetic; Anesthetic; Metabolite; Anesthetic, Dissociative; Synthetic Compound

$$$$

  Mrv0541 09051416572D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
T3D0301

> <DATABASE_NAME>
t3db

> <SMILES>
C[As+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <INCHI_KEY>
InChIKey=SPTHHTGLGVZZRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.904754534374948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
177.997501013

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11AsO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylarsaniumyl)acetate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.9413000000000002

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
178.0612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8996134720700346

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
39.2657

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsenobetaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0301

> <NAME>
Arsenobetaine

> <CAS>
64436-13-1

> <SYNONYMS>
(Carboxymethyl)trimethylarsonium hydroxide inner salt; 2-(Trimethylarsonio)acetate; 2-Trimethylarsoniumylacetate; Arsenobetaine monohydrate

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09101416182D          

 28 29  0  0  1  0            999 V2000
    1.7474    2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    2.4469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4776    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4412    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    3.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 18  2  1  6  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22  6  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 22 26  1  1  0  0  0
 18 27  1  1  0  0  0
 22 28  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3027

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CC(C1=CC=CC=C1)(C1=CC=CC=C1)[C@]([H])(CC)OC(C)=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1

> <INCHI_KEY>
InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63705597548168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.235479241

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
353.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661059

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
117.8576

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethadyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3027

> <NAME>
Levomethadyl Acetate

> <CAS>
1477-40-3

> <SYNONYMS>
(-)-alpha-Acetylmethadol; (1S,4S)-4-(dimethylamino)-1-Ethyl-2,2-diphenylpentyl acetate; 1-alpha-Acetylmethadol; LAAM; Levacetilmetadol; Levacetylmethadol; Levacetylmethadolum; Levo-alpha-acetylmethadol; Levo-Alphacetylmethadol; Levo-Methadyl Acetate; Levo-α-acetylmethadol; Levomethadyl; Levomethadyl acetate; Levomethadyl acetic acid; Nor-LAAM; Orlaam

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Analgesic, Opioid; Narcotic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413522D          

 15 15  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  6 10  1  1  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3028

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=WTDRDQBEARUVNC-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.01621797905689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
197.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-1.7921814507627933

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
197.1879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686049362161093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.650696949850563

> <JCHEM_PKA_STRONGEST_BASIC>
9.055027392905787

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
49.0781

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levodopa

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3028

> <NAME>
L-Dopa

> <CAS>
59-92-7

> <SYNONYMS>
(-)-3-(3,4-dihydroxyphenyl)-L-alanine; (-)-Dopa; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; (−)-3-(3,4-dihydroxyphenyl)-L-alanine; (−)-dopa; 3,4-Dihydroxy-L-phenylalanine; 3,4-Dihydroxyphenyl-L-alanine; 3,4-Dihydroxyphenylalanine; 3-(3,4-Dihydroxyphenyl)-L-alanine; 3-Hydroxy-L-tyrosine; b-(3,4-Dihydroxyphenyl)-a-L-alanine; b-(3,4-Dihydroxyphenyl)-L-alanine; b-(3,4-Dihydroxyphenyl)alanine; Bendopa; beta-(3,4-Dihydroxyphenyl)-alpha-L-alanine; beta-(3,4-Dihydroxyphenyl)-L-alanine; beta-(3,4-Dihydroxyphenyl)alanine; Bidopal; Cidandopa; Dihydroxy-L-phenylalanine; Dihydroxyphenylalanine; Dopaflex; Dopaidan; Dopal; Dopalina; Dopar; Doparkine; Doparl; Dopasol; Dopaston; Dopastone; Dopastral; Dopicar; Doprin; Eldopal; Eldopar; Eldopatec; Eurodopa; Helfo-dopa; Insulamina; L-(-)-Dopa; L-3,4-dihydroxyphenylalanine; L-3-(3,4-Dihydroxyphenyl)-Alanine; L-4-5-Dihydroxyphenylalanine; L-b-(3,4-Dihydroxyphenyl)-a-alanine; L-beta-(3,4-Dihydroxyphenyl)-alpha-alanine; L-beta-(3,4-Dihydroxyphenyl)alanine; L-Dihydroxyphenylalanine; Laradopa; Larodopa; Ledopa; Levedopa; Levodopa; Levodopum; Levopa; Maipedopa; Parda; Pardopa; Prodopa; Syndopa; Veldopa; Weldopa; β-(3,4-dihydroxyphenyl)alanine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Antiparkinson Agent; Dopamine Agent; Antidyskinetic; Metabolite; Natural Compound

$$$$

  Mrv0541 09051416122D          

 12 11  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3029

> <DATABASE_NAME>
t3db

> <SMILES>
FCOC(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2

> <INCHI_KEY>
InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.828214131287119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
200.007212153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3F7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2748387583333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
200.0548

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.073239389252553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.476754249155175

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.303799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sevoflurane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3029

> <NAME>
Sevoflurane

> <CAS>
28523-86-6

> <SYNONYMS>
1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane; Sevofluran; Sevoflurano; Sevofluranum; Sevorane; Sojourn; Ultane

> <TYPES>
Organic Compound; Organofluoride; Ether; Drug; Anesthetic, Inhalation; Metabolite; Platelet Aggregation Inhibitor; Synthetic Compound

$$$$

  Mrv0541 09051416122D          

 20 21  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3030

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=NUNIWXHYABYXKF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.4139809911648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
333.072826914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20BrNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-bromophenyl)(phenyl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.4206598873333345

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
334.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128681348

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.54980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromodiphenhydramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3030

> <NAME>
Bromodiphenhydramine

> <CAS>
118-23-0

> <SYNONYMS>
2-(P-Bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine; Amodryl; beta-(P-Bromobenzhydryloxy)ethyldimethylamine; beta-Dimethylaminoethyl P-bromobenzhydryl ether; Bromazin; Bromazina; Bromazine; Bromazinum; Bromdiphenhydramine

> <TYPES>
Organic Compound; Amine; Organobromide; Ether; Bromide Compound; Drug; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 22 24  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3031

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCN(C)C)=C1\C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+

> <INCHI_KEY>
InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.15218887704019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
315.084847978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClNS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[(9E)-2-chloro-9H-thioxanthen-9-ylidene]propyl}dimethylamine

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.065966363

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
315.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738430992246

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.65789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tardan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3031

> <NAME>
Chlorprothixene

> <CAS>
113-59-7

> <SYNONYMS>
alpha-Chlorprothixene; Chloroprothixene; Chlorprothixen; Chlorprothixine; Chlorprotixen; Chlorprotixene; Chlorprotixine; Chlothixen; Cis-Chlorprothixene; Clothixen; Cloxan; Taractan

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416122D          

 17 18  0  0  0  0            999 V2000
    5.5156   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    1.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3033

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

> <INCHI_KEY>
InChIKey=XKFPYPQQHFEXRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.99385192961458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
231.100776675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.4255166486666668

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
231.2505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.02147315603433

> <JCHEM_PKA_STRONGEST_BASIC>
3.123386071511377

> <JCHEM_POLAR_SURFACE_AREA>
67.16

> <JCHEM_REFRACTIVITY>
74.7803

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocarboxazid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3033

> <NAME>
Isocarboxazid

> <CAS>
59-63-2

> <SYNONYMS>
Enerzer; Isocarbonazid; Isocarbossazide; Isocarboxazida; Isocarboxazide; Isocarboxazidum; Isocarboxyzid; Marplan

> <TYPES>
Organic Compound; Amine; Hydrazine; Amide; Ester; Drug; Antidepressant; Metabolite; Monoamine Oxidase Inhibitor; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09101416182D          

 54 60  0  0  1  0            999 V2000
    3.5556    9.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   10.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   10.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310   -4.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -3.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -4.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2511   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    8.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   10.8791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -3.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   10.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9416    8.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -2.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3911   -5.8506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -3.2398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   -0.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9155   -2.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    9.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -2.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    8.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    9.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   11.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    8.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   10.2116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -0.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   10.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 26  2  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  2  0  0  0  0
 29  5  2  0  0  0  0
 29  6  1  0  0  0  0
 30  9  2  0  0  0  0
 30 10  1  0  0  0  0
 31  7  2  0  0  0  0
 31  8  1  0  0  0  0
 32 11  2  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 18  1  0  0  0  0
 34 33  2  0  0  0  0
 35  3  1  0  0  0  0
 35 26  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  1  0  0  0
 37 33  1  6  0  0  0
 38 28  1  0  0  0  0
 39 34  1  0  0  0  0
 40 23  1  0  0  0  0
 40 24  2  0  0  0  0
 41 23  2  0  0  0  0
 42 25  2  0  0  0  0
 43 14  1  0  0  0  0
 43 15  1  0  0  0  0
 43 29  1  0  0  0  0
 44 16  1  0  0  0  0
 44 17  1  0  0  0  0
 44 30  1  0  0  0  0
 45 22  1  0  0  0  0
 45 24  1  0  0  0  0
 45 41  1  0  0  0  0
 46 25  1  0  0  0  0
 46 31  1  0  0  0  0
 46 36  1  0  0  0  0
 35 47  1  6  0  0  0
 47 36  1  0  0  0  0
 47 42  1  0  0  0  0
 26 48  1  6  0  0  0
 49 36  2  0  0  0  0
 50 20  1  0  0  0  0
 50 32  1  0  0  0  0
 51 21  1  0  0  0  0
 51 37  1  0  0  0  0
 26 52  1  6  0  0  0
 53 27  1  0  0  0  0
 35 54  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3035

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(O)[C@]([H])(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2([H])CO[C@](CN3C=NC=N3)(C2)C2=C(F)C=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1

> <INCHI_KEY>
InChIKey=RAGOYPUPXAKGKH-AGDNISCASA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
74.644807508243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
700.329708282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H42F2N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.406185238

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
700.7774

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.826501017537158

> <JCHEM_PKA_STRONGEST_BASIC>
3.9297565284913887

> <JCHEM_POLAR_SURFACE_AREA>
111.79000000000002

> <JCHEM_REFRACTIVITY>
200.70579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
posaconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3035

> <NAME>
Posaconazole

> <CAS>
171228-49-2

> <SYNONYMS>
Noxafil

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antifungal Agent; Antibiotic, Antifungal; Metabolite; Trypanocidal Agent; Synthetic Compound

$$$$

  Mrv0541 09051416132D          

 25 27  0  0  0  0            999 V2000
    4.4860    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616   -2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092   -2.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -1.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.5647    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3036

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC(C(=O)N1COP(O)(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)

> <INCHI_KEY>
InChIKey=XWLUWCNOOVRFPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.390970508436105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.066772734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N2O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-hydroxy-5-oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-1-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.487633472333334

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
362.2739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7864215939240218

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4424718836827086

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6083335691344968

> <JCHEM_POLAR_SURFACE_AREA>
119.66000000000001

> <JCHEM_REFRACTIVITY>
87.5754

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosphenytoin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3036

> <NAME>
Fosphenytoin

> <CAS>
93390-81-9

> <SYNONYMS>
(3-Phosphoryloxymethyl)phenytoin; Cerebyx; Fosfenitoina; Fosphenytoine; Fosphenytoinum; Prodilantin

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416142D          

 15 15  0  0  0  0            999 V2000
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3038

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC1(CC)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=STDBAQMTJLUMFW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.539240256652864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butyl-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
2.3412337589999996

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
212.2456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.303017169427734

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5689451394940175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036808356741798

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
54.097699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butobarbital

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3038

> <NAME>
Butethal

> <CAS>
77-28-1

> <SYNONYMS>
5-Butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Butyl-5-ethylbarbituric acid; 5-Ethyl-5-butylbarbituric acid; 5-Ethyl-5-N-butylbarbituric acid; Butabarbitol; Butobarbital; Butobarbitalum; Butobarbitone; Butobarbitural; Butyl,5-ethylbarbituric acid; Neonal; Soneryl

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Anxiety Agent; Hypnotic and Sedative; Barbiturate; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416482D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
T3D0302

> <DATABASE_NAME>
t3db

> <SMILES>
C[As+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=ORLOBEXOFQEWFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.401015480053065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.025512907

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H14AsO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylarsanium

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.7267999999999997

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
165.0851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678047997773351

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9396218057739363

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)trimethylarsanium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0302

> <NAME>
Arsenocholine

> <CAS>
39895-81-3

> <SYNONYMS>
(2-Hydroxyethyl)(trimethyl)arsonium; (2-Hydroxyethyl)trimethylarsonium; 2-Hydroxyethyl(trimethyl)arsanium

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051416142D          

 17 18  0  0  0  0            999 V2000
    0.9626   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.4623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3039

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=O)N=C(O)C(C)(C2=CCCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)

> <INCHI_KEY>
InChIKey=UYXAWHWODHRRMR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.023351832015194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(cyclohex-1-en-1-yl)-6-hydroxy-3,5-dimethyl-2,3,4,5-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.6151227326666664

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
236.267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8621295303404666

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7787572606555297

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
62.2691

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dorico

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3039

> <NAME>
Hexobarbital

> <CAS>
56-29-1

> <SYNONYMS>
5-(1-Cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(1-Cyclohexen-1-yl)-1,5-dimethylbarbituric acid; 5-Cyclohex-1-enyl-1,5-dimethyl-pyrimidine-2,4,6-trione; Evipal; Evipan; Hexobarbitone; Methexenyl; Methylhexabital; Tobinal

> <TYPES>
Organic Compound; Amine; Amide; Drug; GABA Modulator; Hypnotic and Sedative; Barbiturate; Adjuvant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 24 26  0  0  1  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  6  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18  8  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 14 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3041

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1

> <INCHI_KEY>
InChIKey=VRQVVMDWGGWHTJ-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.424953857049985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
328.16093409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.252607859666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
328.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308045276

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
99.83109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methotrimeprazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3041

> <NAME>
Methotrimeprazine

> <CAS>
60-99-1

> <SYNONYMS>
(-)-(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine; (-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine; 2-Methoxytrimeprazine; Levomepromazina; Levomepromazine; Levomepromazinum; Levoprome; Neurocil; Nosinan; Nozinan

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Non-Narcotic; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416142D          

 16 18  0  0  0  0            999 V2000
    3.0214    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.9543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3046

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1C2CCC(C2)C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3

> <INCHI_KEY>
InChIKey=IKFBPFGUINLYQI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.132449339891217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
215.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-3-phenylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.2056741686666665

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
215.3339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.563142373934664

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
67.6398

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fencamfamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3046

> <NAME>
Fencamfamine

> <CAS>
1209-98-9

> <SYNONYMS>
2-Aethylamino-3-phenyl-nor-camphan; Fencamfamin; Fencamfamina; Fencamfaminum; Fencanfamina; Glucoenergan; Reactivan

> <TYPES>
Organic Compound; Amine; Drug; Antipsychotic Agent; Central Nervous System Stimulant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416142D          

 23 25  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  2  0  0  0  0
 22 20  2  0  0  0  0
 23 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3047

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(C=C2)N(=O)=O)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3

> <INCHI_KEY>
InChIKey=PPTYJKAXVCCBDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60315535597374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
313.08626947

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12FN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.554728016666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
313.2832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6951775509848632

> <JCHEM_POLAR_SURFACE_AREA>
78.49000000000001

> <JCHEM_REFRACTIVITY>
82.5482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunitrazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3047

> <NAME>
Flunitrazepam

> <CAS>
1622-62-4

> <SYNONYMS>
Flunitrazepamum; Hipnosedon; Hypnodorm; Narcozep; Rohypnol; Roipnol

> <TYPES>
Organic Compound; Amine; Organofluoride; Amide; Drug; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416152D          

 19 21  0  0  0  0            999 V2000
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3048

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(C=C(Br)C=C2)C(=NC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)

> <INCHI_KEY>
InChIKey=VMIYHDSEFNYJSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.509300195994303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.000724604

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10BrN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-5-(pyridin-2-yl)-3H-1,4-benzodiazepin-2-ol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.736659658816121

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
316.153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250931141118191

> <JCHEM_PKA_STRONGEST_BASIC>
2.3645853591189154

> <JCHEM_POLAR_SURFACE_AREA>
57.84

> <JCHEM_REFRACTIVITY>
77.74020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3048

> <NAME>
Bromazepam

> <CAS>
1812-30-2

> <SYNONYMS>
7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiaxepin-2(1H)-one; 7-Bromo-5-(2-pyridyl)-3H-1,4-benzodiazepin-2(1H)-one; Bromazepamum; Calmepam; Creosedin; Durazanil; Lectopam; Lekotam; Lexaurin; Lexilium; Lexomil; Lexotan; Normoc; Ultramidol

> <TYPES>
Organic Compound; Amine; Organobromide; Amide; Bromide Compound; Drug; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416152D          

 21 23  0  0  0  0            999 V2000
    0.2005    1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -1.0187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    1.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19  2  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3049

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3

> <INCHI_KEY>
InChIKey=CHBRHODLKOZEPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21185739176688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.059361509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15ClN2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-7-ethyl-1-methyl-1H,2H,3H-thieno[2,3-e][1,4]diazepin-2-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.1129539663333325

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
318.821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.388366642128229

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.6579

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Rize

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3049

> <NAME>
Clotiazepam

> <CAS>
33671-46-4

> <SYNONYMS>
Clotiazepamum; Clozan; Distensan; Rize; Rizen; Tienor

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anticonvulsant; Anti-Anxiety Agent; Benzodiazepine; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 11 11  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3051

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1

> <INCHI_KEY>
InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.080418335804367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-phenylpropan-2-amine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
135.2062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.7052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amphetamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3051

> <NAME>
Dextroamphetamine

> <CAS>
51-64-9

> <SYNONYMS>
(+)-(S)-amphetamine; (+)-alpha-Methylphenethylamine; (+)-alpha-Methylphenylethylamine; (+)-Amphetamine; (AlphaS)-alpha-methylbenzeneethanamine; (S)-(+)-Amphetamine; (S)-(+)-beta-Phenylisopropylamine; (S)-1-Phenyl-2-aminopropane; (S)-1-Phenyl-2-propylamine; (S)-alpha-Methylbenzeneethanamine; (S)-amphetamine; Attentin; D-Amphetamine; Dexamphetamine; Dexedrine; ProCentra; Zenzedi

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Dopamine Agent; Adrenergic Agent; Central Nervous System Stimulant; Dopamine Uptake Inhibitor; Sympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 12 12  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  6  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3052

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CC1=CC=CC=C1)NC

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=MYWUZJCMWCOHBA-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.138632624703256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl[(2S)-1-phenylpropan-2-yl]amine

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2368308753333324

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
149.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.20988414728296

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
48.479800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meth

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3052

> <NAME>
Methamphetamine

> <CAS>
537-46-2

> <SYNONYMS>
(+ )-methylamphetamine; (+)-(S)-deoxyephedrine; (+)-(S)-N-alpha-dimethylphenethylamine; (+)-(S)-N-α-dimethylphenethylamine; (+)-2-(N-Methylamino)-1-phenylpropane; (+)-methamphetamine; (+)-methylamphetamine; (+)-N,alpha-dimethyl-beta-phenylethylamine; (+)-N,alpha-dimethylphenethylamine; (+)-N-methylamphetamine; (2S)-N-methyl-1-phenylpropan-2-amine; (AlphaS)-N,alpha-dimethylbenzeneethanamine; (S)-(+)-deoxyephedrine; (S)-(+)-methamphetamine; (S)-(+)-N,alpha,dimethylphenethylamine; (S)-methamphetamine; (S)-methylamphetamine; (S)-N,alpha-dimethylbenzeneethanamine; (S)-N,alpha-dimethylbenzeneethanoamine; (S)-N,α-dimethylbenzeneethanamine; (αS)-N,α-dimethylbenzeneethanamine; 1-Phenyl-2-methylaminopropane; 2S-(+)-Methamphetamine; D-(S)-Methamphetamine; D-1-Phenyl-2-methylaminopropane; D-Deoxyephedrine; D-Desoxyephedrine; D-Methamphetamine; D-Methylamphetamine; D-N,alpha-Dimethylphenethylamine; D-N-Methylamphetamine; D-Phenylisopropylmethylamine; Desoxyephedrine hydrochloride; Desoxyn; Dextromethamphetamine; Ice; L-Methamphetamine; Métamfétamine; Metamfetaminum; Metamphetamine; Metanfetamina; Meth; Methamphetaminum; Methyl-beta-phenylisopropylamine; methyl-β-phenylisopropylamine; Methylamphetamine; N-Methyl-1-phenyl-2-propanamine; N-Methyl-beta-phenylisopropylamine; N-Methylamphetamine; S-(+)-Methamphetamine

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Dopamine Agent; Adrenergic Agent; Central Nervous System Stimulant; Dopamine Uptake Inhibitor; Sympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0303

> <DATABASE_NAME>
t3db

> <SMILES>
C[AsH2]

> <INCHI_IDENTIFIER>
InChI=1S/CH5As/c1-2/h2H2,1H3

> <INCHI_KEY>
InChIKey=IDDBICIFODFKQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.419061015001394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
91.960721577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH5As

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylarsane

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
0.3410000000000001

> <ALOGPS_LOGS>
0.12

> <JCHEM_MASS>
91.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
7.149100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0303

> <NAME>
Methylarsine

> <CAS>
593-52-2

> <SYNONYMS>
CH3AsH2; Methyl-arsinidene; Methylarsenic; Methylarsinidene; Monomethylarsine

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051416152D          

 25 27  0  0  0  0            999 V2000
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -0.3191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    3.9476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    2.7817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    3.9913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  2  0  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3055

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

> <INCHI_KEY>
InChIKey=IKMPWMZBZSAONZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.903899046014956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.026759579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11ClF4N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.063754325

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
386.794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.92550903696869

> <JCHEM_PKA_STRONGEST_BASIC>
2.5914560329044796

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
93.46930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3055

> <NAME>
Quazepam

> <CAS>
36735-22-5

> <SYNONYMS>
Doral; Dormalin; Quazepamum

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Amide; Drug; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416152D          

 25 27  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -3.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21  8  3  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3056

> <DATABASE_NAME>
t3db

> <SMILES>
OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2

> <INCHI_KEY>
InChIKey=XAXMYHMKTCNRRZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.248074422290955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.068032587

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClFN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.7029937280000005

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
357.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.67521311333259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.487124541369928

> <JCHEM_POLAR_SURFACE_AREA>
76.69

> <JCHEM_REFRACTIVITY>
90.99000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinolazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3056

> <NAME>
Cinolazepam

> <CAS>
75696-02-5

> <SYNONYMS>
1-(2-Cyanoethyl)-7-chloro-3-hydroxy-5-(2'-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-chloro-5-(2-Fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propanenitrile; 7-chloro-5-(O-Fluorophenyl)-2,3-dihydro-3-hydroxy-2-oxo-1H-1,4-benzodiazepine-1-propionitrile; Cinolazepamum; Gerodorm

> <TYPES>
Organic Compound; Organochloride; Amine; Nitrile; Organofluoride; Amide; Drug; Anticonvulsant; Benzodiazepine; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416152D          

 21 23  0  0  0  0            999 V2000
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3057

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(C=C(C=C2)N(=O)=O)C(=NC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)

> <INCHI_KEY>
InChIKey=KJONHKAYOJNZEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.712662369684196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
281.080041233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-ol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.868100321807419

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
281.2661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2013205363472577

> <JCHEM_PKA_STRONGEST_BASIC>
2.5445726483974958

> <JCHEM_POLAR_SURFACE_AREA>
90.76999999999998

> <JCHEM_REFRACTIVITY>
79.971

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3057

> <NAME>
Nitrazepam

> <CAS>
146-22-5

> <SYNONYMS>
1, 3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one; 1,3-Dihydro-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one; 2,3-Dihydro-7-nitro-5-phenyl-1H-1,4-benzodiazepin-2-on; 2,3-dihydro-7-Nitro-5-phenyl-1H-1,4-benzodiazepin-2-one; 7-Nitro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one; 7-Nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-Nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one; Alodorm; Apodorm; Arem; Atempol; Benzalin; Calsmin; Eatan; Eunoctin; Gerson; Hipnax; Hipsal; Ibrovek; Imeson; Imesont; Insoma; Mogadon; N-Desmethylnimetazepam; Nelbon; Nelmat; Neozepam; Neuchlonic; Nitrados; Nitrazadon; Nitrazepamum; Nitrosun; Ormodon; Pacisyn; Paxadorm; Paxisyn; Pelson; Persopit; Radedorm; Relact; Remnos; Ro 4-5360; Ro 5-3059; Somitran; Somnite; Sonebon; Sonnolin; Surem; Trazenin; Unisomnia

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 40 43  0  0  1  0            999 V2000
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    5.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 14  4  1  0  0  0  0
 17  1  1  6  0  0  0
 17  6  1  0  0  0  0
 18  2  2  0  0  0  0
 19  5  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  1  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  1  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 22 28  1  6  0  0  0
 25 29  1  6  0  0  0
 26 30  1  1  0  0  0
 31  6  1  0  0  0  0
 32  7  1  0  0  0  0
 33 10  1  0  0  0  0
 34 13  1  0  0  0  0
 17 35  1  1  0  0  0
 22 36  1  1  0  0  0
 23 37  1  6  0  0  0
 24 38  1  6  0  0  0
 25 39  1  6  0  0  0
 26 40  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3062

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@@]([H])(O)C1CC1)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=LWQQLNNNIPYSNX-UROSTWAQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.569971621176435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.297745146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H40O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.8433507853333344

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
412.6047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760728633

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609816359

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5903047523657756

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
125.44929999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcipotriol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3062

> <NAME>
Calcipotriol

> <CAS>
112965-21-6

> <SYNONYMS>
Calcipotriene; Calcitrene; Daivonex; Dovonex; SORILUX

> <TYPES>
Organic Compound; Drug; Dermatologic Agent; Metabolite; Antipsoriatic Agent; Vitamin D3 Receptor inhibitor; Synthetic Compound

$$$$

  Mrv0541 09051416162D          

 20 21  0  0  0  0            999 V2000
   -3.4105    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.1414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3064

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=WRCHFMBCVFFYEQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.37902761961199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.123341974

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4578342819999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
289.8

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183452891961362

> <JCHEM_PKA_STRONGEST_BASIC>
8.8734015582119

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
84.93660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
baltix

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3064

> <NAME>
Chlophedianol

> <CAS>
791-35-5

> <SYNONYMS>
1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenyl-1-propanol; 1-Phenyl-1-(O-chlorophenyl)-3-dimethylaminopropanol; 2-Chloro-alpha-(2-(dimethylamino)ethyl)benzhydrol; alpha-(Dimethylaminoethyl)-O-chlorobenzhydrol; Antitussin; Chlofedanol; Clofedano; Clofedanol; Clofedanolum; Clofedianolo; Clophedianol base; Ulone

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antitussive Agent; Anesthetic, Local; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416162D          

 27 29  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  2  0  0  0  0
 23 19  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3066

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)

> <INCHI_KEY>
InChIKey=YWGDOWXRIALTES-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.671663057619696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.155370383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
0.5525555341959515

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
388.888

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.101605229301745

> <JCHEM_PKA_STRONGEST_BASIC>
9.390604878985322

> <JCHEM_POLAR_SURFACE_AREA>
62.66000000000001

> <JCHEM_REFRACTIVITY>
105.0988

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talion

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3066

> <NAME>
Bepotastine

> <CAS>
125602-71-3

> <SYNONYMS>
Bepreve; Talion; TAU-284DS

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Metabolite; Synthetic Compound; Mast Cell Stabilizer

$$$$

  Mrv0541 09051416182D          

 18 18  0  0  0  0            999 V2000
   -1.6391    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -3.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    0.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.9706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3207    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.1456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    0.0000    0.0000 Ag  0  3  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  CHG  2  14  -1  18   1
M  END
> <DATABASE_ID>
T3D3068

> <DATABASE_NAME>
t3db

> <SMILES>
[Ag+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N4O2S.Ag/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1

> <INCHI_KEY>
InChIKey=UEJSSZHHYBHCEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.156190200731675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
355.949714262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9AgN4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
silver(1+) ion 4-{[(pyrimidin-2-yl)azanidyl]sulfonyl}aniline

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.38726080800000007

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
357.137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.989915444982717

> <JCHEM_PKA_STRONGEST_BASIC>
2.013677898293487

> <JCHEM_POLAR_SURFACE_AREA>
95.16999999999999

> <JCHEM_REFRACTIVITY>
63.40090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silver(1+) ion sulfadiazinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3068

> <NAME>
Silver sulfadiazine

> <CAS>
22199-08-2

> <SYNONYMS>
Dermazin; Flamazine; Silvadene; Silver sulfadiazinate; Silver sulphadiazine; Silverol; SSD; Sulfadiazine silver; Sulfadiazine silver salt; Thermazene

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Infective Agent, Local; Anti-Bacterial Agent; Antibiotic, Topical; Metabolite; Sulfonamide; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0304

> <DATABASE_NAME>
t3db

> <SMILES>
C[AsH]C

> <INCHI_IDENTIFIER>
InChI=1S/C2H7As/c1-3-2/h3H,1-2H3

> <INCHI_KEY>
InChIKey=HBNBMOGARBJBHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.439309254680264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
105.976371641

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7As

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylarsane

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.91

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
105.9986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
11.8982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylarsane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0304

> <NAME>
Dimethylarsine

> <CAS>
593-57-7

> <SYNONYMS>
(CH3)2AsH; Dimethylarsane; Dimethylarsenic

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051416182D          

 15 16  0  0  0  0            999 V2000
    3.3819    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    1.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3069

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

> <INCHI_KEY>
InChIKey=AJXPJJZHWIXJCJ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.426077295210025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
203.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.4630090576666663

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
203.2371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.0270705097855

> <JCHEM_PKA_STRONGEST_BASIC>
-7.236744369121766

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
56.348600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methsuximide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3069

> <NAME>
Methsuximide

> <CAS>
77-41-8

> <SYNONYMS>
(RS)-1,3-Dimethyl-3-phenyl-2,5-pyrrolidindion; 1,3-Dimethyl-3-phenyl-2,5-dioxopyrrolidine; 1,3-Dimethyl-3-phenyl-2,5-pyrrolidinedione; 1,3-Dimethyl-3-phenyl-pyrrolidin-2,5-dione; 1,3-Dimethyl-3-phenylsuccinimide; alpha-Methyl-alpha-phenyl N-methyl succinimide; alpha-Methylphensuximide; Celontin; Mesuximida; Mesuximide; Mesuximidum; Methsuximid; Metosuccimmide; Metsuccimide; N,2-Dimethyl-2-phenylsuccinimide; N-Methyl-alpha-methyl-alpha-phenylsuccinimide; Petinutin

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Succinimide; Synthetic Compound

$$$$

  Mrv0541 02241205412D          

 23 26  0  0  0  0            999 V2000
    1.0620    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    1.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -0.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    0.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3074

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC(O)C2(O)C3(COC3=O)C(C)(O)C3CC12C(O)C(=O)O3

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3

> <INCHI_KEY>
InChIKey=GEVWHIDSUOMVRI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.213527834559986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
328.115817616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.057976409

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
328.3145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.726228295196805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01498940895532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2698134866479807

> <JCHEM_POLAR_SURFACE_AREA>
133.51999999999998

> <JCHEM_REFRACTIVITY>
71.9123

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3074

> <NAME>
Anisatin

> <CAS>
5230-87-5

> <SYNONYMS>
(-)-anisatin

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 19 18  0  0  0  0            999 V2000
    8.6625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3076

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(O)C=CC=CC=CC#CC#CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+

> <INCHI_KEY>
InChIKey=FQVNSJQTSOVRKZ-YNQQSWPQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.95151352404416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
258.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadeca-8,10,12-trien-4,6-diyne-1,14-diol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.437551883333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
258.3554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.846468786464214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.452408097051713

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5537545528005525

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.536

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-8,10,12-trien-4,6-diyne-1,14-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3076

> <NAME>
Cicutoxin

> <CAS>
505-75-9

> <SYNONYMS>
trans-Heptadeca-8,10,12-triene-4,6-diyne-1,14-diol

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08251414092D          

 52 58  0  0  1  0            999 V2000
    4.1612    3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    3.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    1.3545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3550    1.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0608    2.2218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6343    1.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8566    3.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1291    3.4317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6035    2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3496    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8068   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    2.7440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6789    1.4148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6599    2.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1088    1.8288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7130    1.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    4.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    4.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    4.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    0.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    0.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    2.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    3.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    3.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  1  0  0  0
 30 26  1  0  0  0  0
 31 14  1  0  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 20  1  0  0  0  0
 33 21  1  0  0  0  0
 33 26  1  0  0  0  0
 33 27  1  1  0  0  0
 34  2  1  0  0  0  0
 34 16  1  0  0  0  0
 34 27  1  0  0  0  0
 35 18  2  0  0  0  0
 36 29  2  0  0  0  0
 31 37  1  1  0  0  0
 38  3  1  0  0  0  0
 38 17  1  0  0  0  0
 39  4  1  0  0  0  0
 21 39  1  1  0  0  0
 40  5  1  0  0  0  0
 22 40  1  6  0  0  0
 41  6  1  0  0  0  0
 25 41  1  1  0  0  0
 28 42  1  6  0  0  0
 42 29  1  0  0  0  0
 43 18  1  0  0  0  0
 32 43  1  6  0  0  0
 20 44  1  6  0  0  0
 21 45  1  6  0  0  0
 22 46  1  1  0  0  0
 23 47  1  6  0  0  0
 24 48  1  1  0  0  0
 25 49  1  6  0  0  0
 26 50  1  6  0  0  0
 51 27  1  0  0  0  0
 28 52  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3077

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=CC=C4)[C@]1([H])[C@@](C[C@]3([H])OC)(OC(C)=O)[C@@]1([H])[C@]([H])(OC)[C@@]3([H])[C@]22C1([H])N(C)C[C@]3(COC)CC[C@]2([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1

> <INCHI_KEY>
InChIKey=REVYTWNGZDPRKE-UWZYQZSNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07455082472418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
599.309432043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H45NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-(acetyloxy)-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.0938714123333309

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
599.7117

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.863595191645889

> <JCHEM_PKA_STRONGEST_BASIC>
10.198317290800727

> <JCHEM_POLAR_SURFACE_AREA>
112.99000000000002

> <JCHEM_REFRACTIVITY>
154.4871

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delphinine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3077

> <NAME>
Delphinine

> <CAS>
561-07-9

> <SYNONYMS>
Isomethadone l-form

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08261423262D          

 57 63  0  0  1  0            999 V2000
   -0.5498    4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    4.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    1.5513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6283    2.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4446    2.5595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112    2.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8853    3.0969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9405    2.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8426    1.7295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2398    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2636    1.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1714    2.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5914   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    1.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7631    1.4340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3231    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7772    2.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6357    3.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    3.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    3.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -0.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    0.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    3.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    3.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    3.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    0.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    2.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    3.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    2.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    3.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    1.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    3.8719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    3.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    1.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    1.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 17  2  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 28 22  1  0  0  0  0
 29 27  1  0  0  0  0
 30 18  1  0  0  0  0
 31 15  1  0  0  0  0
 31 16  1  6  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
 32 14  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  6  0  0  0
 34 22  1  0  0  0  0
 34 23  1  0  0  0  0
 34 27  1  0  0  0  0
 35  7  1  0  0  0  0
 35 15  1  0  0  0  0
 35 26  1  0  0  0  0
 36 17  2  0  0  0  0
 20 37  1  6  0  0  0
 27 38  1  1  0  0  0
 39 30  2  0  0  0  0
 32 40  1  1  0  0  0
 41  3  1  0  0  0  0
 41 16  1  0  0  0  0
 42  4  1  0  0  0  0
 21 42  1  6  0  0  0
 43  5  1  0  0  0  0
 24 43  1  1  0  0  0
 44  6  1  0  0  0  0
 29 44  1  6  0  0  0
 28 45  1  6  0  0  0
 45 30  1  0  0  0  0
 46 17  1  0  0  0  0
 34 46  1  6  0  0  0
 19 47  1  6  0  0  0
 20 48  1  6  0  0  0
 21 49  1  1  0  0  0
 22 50  1  6  0  0  0
 23 51  1  6  0  0  0
 24 52  1  6  0  0  0
 25 53  1  6  0  0  0
 54 26  1  0  0  0  0
 27 55  1  6  0  0  0
 28 56  1  1  0  0  0
 29 57  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3078

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=CC=C4)[C@]1([H])[C@@](OC(C)=O)([C@@]1([H])[C@]([H])(OC)[C@@]4([H])[C@]22C1([H])N(CC)C[C@]4(COC)[C@]([H])(O)C[C@]2([H])OC)[C@@]([H])(O)[C@]3([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

> <INCHI_KEY>
InChIKey=XFSBVAOIAHNAPC-BHMXGGQCSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.75448740038223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
645.314911351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H47NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.5432203869999994

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
645.7371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.231196967031938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.534224076031425

> <JCHEM_PKA_STRONGEST_BASIC>
9.736653457313482

> <JCHEM_POLAR_SURFACE_AREA>
153.45

> <JCHEM_REFRACTIVITY>
161.8047

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aconitine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3078

> <NAME>
Aconitine

> <CAS>
302-27-2

> <SYNONYMS>
(1‘±,3‘±,6‘±,14‘±,16beta)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate; Aconitane; Aconitin cristallisat

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205112D          

 15 14  0  0  0  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3079

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CSCSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=JMQMNWIBUCGUDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.095024000078215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
254.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({[(2-amino-2-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
-3.81

> <JCHEM_LOGP>
-5.440650653830719

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
254.327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.451310795312687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6700230934918583

> <JCHEM_PKA_STRONGEST_BASIC>
9.430170568406892

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
58.97330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cysteine, S,S'-methylenebis-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3079

> <NAME>
Djenkolic acid

> <CAS>
498-59-9

> <SYNONYMS>
3, 3'-Methylenedithiobis(2-aminopropanoic acid); 3,3'-(Methylenedithio)dialanine; 3,3'-Methylenedithiobis(2-aminopropanoic acid); b,b'-methylenedithiodialanine; Beta,beta'-methylenedithiodialanine; Djenkolate; L-djenkolate; L-Djenkolic acid; S,S'-methylenebis-L-Cysteine

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09051417082D          

 38 41  0  0  0  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  2  0  0  0  0
 27 23  1  0  0  0  0
 28 22  2  0  0  0  0
 28 24  1  0  0  0  0
 29 19  1  0  0  0  0
 29 25  2  0  0  0  0
 30 20  1  0  0  0  0
 30 26  2  0  0  0  0
 31  9  2  0  0  0  0
 32 10  2  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3081

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

> <INCHI_KEY>
InChIKey=QBKSWRVVCFFDOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.94711360292843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
518.194067936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H30O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
8.019898530666666

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
518.5544

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.29047318129364

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.799881811289805

> <JCHEM_PKA_STRONGEST_BASIC>
-6.149501497054318

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
147.612

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-gossypol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3081

> <NAME>
(-)-Gossypol

> <CAS>
90141-22-3

> <SYNONYMS>
(+)-gossypol; (+-)-gossypol; (+/-)-gossypol; (R)-(-)-gossypol; (R)-gossypol; Dipotassium salt, gossypol; Gossypol; Gossypol dipotassium salt; Gossypol from cotton seeds; Gossypol sodium salt; Gossypol, (+)-isomer; Gossypol, (+-)-isomer; Gossypol, (-)-isomer; Pogosin; Racemic-gossypol; Sodium salt, gossypol; Tash 1

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 02241205112D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3082

> <DATABASE_NAME>
t3db

> <SMILES>
CNCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)

> <INCHI_KEY>
InChIKey=UJVHVMNGOZXSOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.946921910123091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
118.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(methylamino)propanoic acid

> <ALOGPS_LOGP>
-3.18

> <JCHEM_LOGP>
-3.7745398217683204

> <ALOGPS_LOGS>
0.37

> <JCHEM_MASS>
118.1344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.956561175746038

> <JCHEM_PKA_STRONGEST_BASIC>
9.85849128456775

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
28.473100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylamino)-(DL)-alanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3082

> <NAME>
beta-Methylamino-L-alanine

> <CAS>
15920-93-1

> <SYNONYMS>
3-(Methylamino)-L-alanine; 3-Methylamino-L-alanine; b-Methylamino-L-alanine; BMAA; L-bmaa; β-Methylamino-L-alanine

> <TYPES>
Organic Compound; Amine; Plant Toxin; Bacterial Toxin; Natural Compound

$$$$

  Mrv0541 02241205112D          

 19 18  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3083

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(O)CCC=CC=CC#CC#CC=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+

> <INCHI_KEY>
InChIKey=UPXPHJXYZGEBCW-JHTNEVNSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88220246188488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
258.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.437551883333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
258.3554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.61881750820916

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.56561405595313

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2159292219093132

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
85.536

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3083

> <NAME>
Oenanthotoxin

> <CAS>
20311-78-8

> <SYNONYMS>
2,8,10-Heptadecatriene-4,6-diyne-1,14-diol; Enanthotoxin

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241204212D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0305

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C3H9As/c1-4(2)3/h1-3H3

> <INCHI_KEY>
InChIKey=HTDIUWINAKAPER-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.44979150775713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
119.992021705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9As

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethylarsane

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.479

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MASS>
120.0252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
16.6473

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0305

> <NAME>
Trimethylarsine

> <CAS>
593-88-4

> <SYNONYMS>
(CH3)3As; AsMe3; Trimethylarsane; Trimethylarsenic

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09101416192D          

 50 56  0  0  1  0            999 V2000
   -0.9256    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033   -2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189   -3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -3.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    1.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7741   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1360   -2.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.5811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1787   -3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186    0.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3514   -0.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4183    1.2936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4735   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.7233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9109   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -4.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -2.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    1.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 21  1  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 13  2  0  0  0  0
 23  4  1  6  0  0  0
 23 17  1  0  0  0  0
 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 11  1  0  0  0  0
 25 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 14  2  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 29 28  2  0  0  0  0
 30 13  1  0  0  0  0
 31 16  1  0  0  0  0
 32 22  1  0  0  0  0
 33 27  1  0  0  0  0
 34 18  1  0  0  0  0
 34 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 17  1  0  0  0  0
 35 21  1  6  0  0  0
 35 33  1  0  0  0  0
 36 19  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  1  0  0  0  0
 37 30  1  0  0  0  0
 38 28  1  0  0  0  0
 39 31  2  0  0  0  0
 40 32  2  0  0  0  0
 34 41  1  6  0  0  0
 42  5  1  0  0  0  0
 42 29  1  0  0  0  0
 43 20  1  0  0  0  0
 43 31  1  0  0  0  0
 44 33  1  0  0  0  0
 44 36  1  0  0  0  0
 45 35  1  0  0  0  0
 45 36  1  0  0  0  0
 46 36  1  0  0  0  0
 37 46  1  1  0  0  0
 23 47  1  6  0  0  0
 27 48  1  6  0  0  0
 30 49  1  1  0  0  0
 33 50  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3084

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12OC3(CC4=CC=CC=C4)O[C@]1(C[C@@]([H])(C)[C@]1(O3)[C@]3([H])C=C(C)C(=O)[C@@]3(O)CC(COC(=O)CC3=CC(OC)=C(O)C=C3)=C[C@@]21[H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36?,37-/m1/s1

> <INCHI_KEY>
InChIKey=DSDNAKHZNJAGHN-IHCAYWNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8675647890148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
628.267232878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H40O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
5.588872854333333

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
628.7081

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.595947504288457

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93540161024193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8507489946897175

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
170.10500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0¹,¹⁰.0²,⁶.0¹¹,¹⁵]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3084

> <NAME>
Resiniferatoxin

> <CAS>
57444-62-9

> <SYNONYMS>
RTX

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205412D          

 25 31  0  0  0  0            999 V2000
    2.8502   -4.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758   -2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3086

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1C1=CC=CC=C61

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2

> <INCHI_KEY>
InChIKey=QMGVPVSNSZLJIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.78897331005339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
334.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2,4,6,14-tetraen-9-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9265213356666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
334.4116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177592

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.50770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
strychnos

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3086

> <NAME>
Strychnine

> <CAS>
57-24-9

> <SYNONYMS>
(-)-strychnine; (â)-Strychnine; Certox; Dolco mouse cereal; Kwik-kil; Mole death; Mouse-nots; Mouse-rid; Mouse-tox; Pied piper mouse seed; Ro-dex; Sanaseed; STR; Stricnina; Strychnidin-10-one; Strychnin; Strychnos

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205112D          

 12 13  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3087

> <DATABASE_NAME>
t3db

> <SMILES>
OC1CN2CCCC(O)C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2

> <INCHI_KEY>
InChIKey=FXUAIOOAOAVCGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.1096065809744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
173.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octahydroindolizine-1,2,8-triol

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4067957670000002

> <ALOGPS_LOGS>
0.88

> <JCHEM_MASS>
173.2096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.38189835886045

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.284673320768636

> <JCHEM_PKA_STRONGEST_BASIC>
9.470513713136212

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
43.117799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octahydroindolizine-1,2,8-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3087

> <NAME>
Swainsonine

> <CAS>
72741-87-8

> <SYNONYMS>
(-)-(1S,2R,8R,8aR)-1,2,8-Trihydroxyoctahydroindolizine Hydrochloride; (1S, 2R, 8R, 8AR)-1,2,8-Indolizidinetriol; (1S,2R,8R,8aR)-Octahydro-1,2,8-indolizinetriol; (1S,2R,8R,8aR)-Octahydro-indolizine-1,2,8-triol; 1S-8AB-Octahydro-indolizidine-1A,2A,8B-triol; Octahydro-1,2,8-indolizinetriol hydrochloride; SWA; Swainsonine Hydrochloride; SWS; Tridolgosir

> <TYPES>
Organic Compound; Amine; Mycotoxin; Plant Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 21 25  0  0  0  0            999 V2000
   -0.8167    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -2.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    0.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -0.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3089

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1C2OC(=O)C1C1(O)C3OC3C3(CO3)C1(C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3

> <INCHI_KEY>
InChIKey=CCAZWUJBLXKBAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22772686567555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
294.110338308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecane]-11'-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.6623660140000003

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MASS>
294.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.691762241604096

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692023026665279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4424907047101714

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
67.4668

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecane]-11'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3089

> <NAME>
Tutin

> <CAS>
2571-22-4

> <SYNONYMS>
Toot poison; Tutine; TUTU

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 29 32  0  0  0  0            999 V2000
    1.7789    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    1.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -0.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3090

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C2CCC3C1(CC2(C)O)CC(O)C1(O)C(CC(O)C1(C)C)C3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3

> <INCHI_KEY>
InChIKey=NXCYBYJXCJWMRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06409474314314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
412.246103506

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H36O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.7732914089999983

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
412.517

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.090123969865935

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059166218188096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9372971779483015

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
104.1041

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-16-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3090

> <NAME>
Grayanotoxin I

> <CAS>
4720-09-6

> <SYNONYMS>
(3beta,6beta,14R)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl acetate

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 26 29  0  0  0  0            999 V2000
    0.5633    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3092

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3

> <INCHI_KEY>
InChIKey=BWMFRQKICHXLSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05917427558426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
370.23553882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,9,14,16-hexol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.2144168193333333

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
370.4804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.93045432876323

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038711053898012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.936582011360435

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
94.9526

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grayanotoxin III

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3092

> <NAME>
Grayanotoxin III

> <CAS>
4678-45-9

> <SYNONYMS>
(3-beta,6-beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol; (3b,6b, 14R)-Grayanotoxane-3,5,6,10,14,16-hexol; (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol; Andromedol; Deacetylandromedotoxin; Deacylasebotoxin I; Grayanotoxane-3,5,6,10,14,16-hexol

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205412D          

 44 49  0  0  1  0            999 V2000
    0.9660    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1546    1.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0547   -0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -2.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
  7 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3094

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC1CC(OC)C(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17?,20-,21+,22+,23-,24?,25+,27?,28+,29?,30+,31-,32+/m1/s1

> <INCHI_KEY>
InChIKey=JLPDBLFIVFSOCC-UJQZKUKMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3856528536424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
576.329833134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H48O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,10R,11S,13S,14R,15R)-11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.9467600819999995

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
576.7181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.159280547521593

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.819477159430852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.203886689169476

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
148.45109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,10R,11S,13S,14R,15R)-11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3094

> <NAME>
Oleandrin

> <CAS>
465-16-7

> <SYNONYMS>
Corrigen; Foliandrin

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Lachrymator; Natural Compound

$$$$

  Mrv0541 09051415022D          

 25 27  0  0  1  0            999 V2000
    7.3590    3.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    3.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    3.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    4.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4684    1.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    1.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  1  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
 15 21  1  1  0  0  0
 21 17  1  0  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3095

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

> <INCHI_KEY>
InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.321285736535103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
289.3694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
80.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-hyoscyamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3095

> <NAME>
Hyoscyamine

> <CAS>
101-31-5

> <SYNONYMS>
(-)-Atropine; (-)-Hyoscyamine; (leo)-atropine; (leo)-hyoscyamine; (S)-(-)-Hyoscyamine; (S)-(leo)-hyoscyamine; (S)-(−)-hyoscyamine; (S)-atropine; (S)atropine; (−)-atropine; (−)-hyoscyamine; Acupaz; Anapaz; Anaspaz; Atropen; Boots Travel Calm; Buwecon; Cystospaz; Cytospaz; Daturin; Daturine; Donnamar; Duboisine; Egazil; Hyocyamine; Hyoscyamin; Hyoscyaminum; L-Atropine; L-Hyopscyamine; L-Hyoscamine; L-Hyoscyamine; L-Tropine Tropate; Levbid; Levsin; Levsinex; NuLev; Symax; Tropine, (-)-tropate; Tropine-L-tropate; [3(S)-Endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Plant Toxin; Anti-Arrhythmia Agent; Muscarinic Antagonist; Metabolite; Antispasmodic; Natural Compound

$$$$

  Mrv0541 09061400162D          

 21 23  0  0  0  0            999 V2000
    7.3590    3.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6445    3.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    3.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3096

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3

> <INCHI_KEY>
InChIKey=RKUNBYITZUJHSG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.967119658304433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.571241016666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
289.3694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
80.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
()-hyoscyamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3096

> <NAME>
D-Hyoscyamine

> <CAS>
13269-35-7

> <SYNONYMS>
(-)-Atropine; (-)-Hyoscyamine; (S)-(-)-Hyoscyamine; (S)-(−)-hyoscyamine; (S)-atropine; (−)-atropine; (−)-hyoscyamine; Acupaz; Anapaz; Anaspaz; Atropen; Boots Travel Calm; Buwecon; Cystospaz; Cytospaz; Daturin; Daturine; Donnamar; Duboisine; Egazil; Hyoscyamin; Hyoscyamine; Hyoscyaminum; L-Hyoscyamine; L-Tropine Tropate; Levbid; Levsin; Levsinex; NuLev; Symax; Tropine, (-)-tropate; Tropine-L-tropate; [3(S)-Endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Plant Toxin; Anti-Arrhythmia Agent; Muscarinic Antagonist; Antispasmodic; Natural Compound

$$$$

  Mrv0541 09051416072D          

 47 53  0  0  1  0            999 V2000
    0.0531    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -4.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545   -3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -4.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846   -1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -3.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398    1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    1.4755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4629   -2.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8278   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753   -4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -3.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -3.0603    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6245    0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -3.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -4.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 13  1  0  0  0  0
 25 20  2  0  0  0  0
 26  9  2  0  0  0  0
 26 10  1  0  0  0  0
 27 21  2  0  0  0  0
 27 24  1  0  0  0  0
 28 16  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  0  0  0  0
 30 11  1  0  0  0  0
 31 18  1  0  0  0  0
 31 30  2  0  0  0  0
 32 19  1  0  0  0  0
 33 21  1  0  0  0  0
 33 32  2  0  0  0  0
 34 20  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 34  2  0  0  0  0
 37 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38  1  1  0  0  0  0
 38 14  1  0  0  0  0
 38 28  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 15  1  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41 36  1  0  0  0  0
 42  4  1  0  0  0  0
 42 32  1  0  0  0  0
 43  5  1  0  0  0  0
 43 34  1  0  0  0  0
 44 26  1  0  0  0  0
 44 37  1  0  0  0  0
 45 31  1  0  0  0  0
 45 33  1  0  0  0  0
 28 46  1  6  0  0  0
 29 47  1  6  0  0  0
M  CHG  1  39   1
M  END
> <DATABASE_ID>
T3D3097

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC3=CC=C(OC4=C5C(CC[N+](C)(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C=C5)=CC(OC)=C4O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1

> <INCHI_KEY>
InChIKey=JFJZZMVDLULRGK-URLMMPGGSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.12510404071543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
609.295913474

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C37H41N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-15-ium

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.1441351079323585

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
609.7307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.159829291078063

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.585148474652302

> <JCHEM_PKA_STRONGEST_BASIC>
8.05360470078137

> <JCHEM_POLAR_SURFACE_AREA>
80.62000000000002

> <JCHEM_REFRACTIVITY>
187.06359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tubocurarine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3097

> <NAME>
Tubocurarine

> <CAS>
6989-98-6

> <SYNONYMS>
(+)-tubocurarine; 7',12'-Dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium; D-Tubocurarine; D-Tubocurarine Chloride; Isoquinoline Alkaloid; Tubarine; Tubocurarin; Tubocurarine Chloride; Tubocurarinum

> <TYPES>
Organic Compound; Amine; Ether; Drug; Plant Toxin; Metabolite; Muscle Relaxant, Skeletal; Natural Compound; Neuromuscular Nondepolarizing Agent; Nicotinic Antagonist

$$$$

  Mrv0541 08251414092D          

 62 70  0  0  1  0            999 V2000
    1.5783    4.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    3.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -3.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -3.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116    1.8737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2984   -1.9170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0551    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    1.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1143   -1.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8868    0.6628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7939   -0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5861    1.1869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4952   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497   -0.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    0.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    2.6607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3351   -2.6969    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1939    3.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -3.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.9509    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -0.6909    4.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -4.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    1.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -1.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    1.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350   -2.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 29 13  2  0  0  0  0
 29 27  1  0  0  0  0
 30 14  2  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 29  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 25  2  0  0  0  0
 33 31  1  0  0  0  0
 34 26  2  0  0  0  0
 34 32  1  0  0  0  0
 35  9  2  0  0  0  0
 36 10  2  0  0  0  0
 37 11  2  0  0  0  0
 37 35  1  0  0  0  0
 38 12  2  0  0  0  0
 38 36  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 15  1  0  0  0  0
 43 35  1  1  0  0  0
 43 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44 16  1  0  0  0  0
 44 36  1  0  0  0  0
 44 40  1  0  0  0  0
 44 42  1  0  0  0  0
 45 26  1  0  0  0  0
 45 37  1  0  0  0  0
 45 41  1  0  0  0  0
 46 25  1  0  0  0  0
 46 38  1  0  0  0  0
 46 42  1  0  0  0  0
 47 17  1  0  0  0  0
 47 19  1  0  0  0  0
 47 27  1  0  0  0  0
 47 39  1  0  0  0  0
 48 18  1  0  0  0  0
 48 20  1  0  0  0  0
 48 28  1  0  0  0  0
 48 40  1  0  0  0  0
 49 21  1  0  0  0  0
 50 22  1  0  0  0  0
 53 13  1  0  0  0  0
 54 14  1  0  0  0  0
 55 25  1  0  0  0  0
 56 26  1  0  0  0  0
 31 57  1  1  0  0  0
 32 58  1  1  0  0  0
 39 59  1  1  0  0  0
 40 60  1  1  0  0  0
 41 61  1  6  0  0  0
 42 62  1  6  0  0  0
M  CHG  4  47   1  48   1  51  -1  52  -1
M  END
> <DATABASE_ID>
T3D3098

> <DATABASE_NAME>
t3db

> <SMILES>
[Br-].[Br-].[H]\C(CO)=C1/C[N+]2(CC=C)CCC34C5=CC=CC=C5N5\C([H])=C6/[C@]7([H])N(\C([H])=C(/[C@@]35[H])[C@@]1([H])C[C@]24[H])C1=CC=CC=C1[C@@]71CC[N+]2(CC=C)C\C(=C(/[H])CO)[C@]6([H])C[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44?,47?,48?;;/m0../s1

> <INCHI_KEY>
InChIKey=BXTUHNWXQLWICJ-FRBQZQGESA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.42471717254074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
824.230052158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H50Br2N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2¹¹,¹⁴.1¹,⁸.1¹⁰,¹⁷.0²,⁷.0¹³,¹⁷.0¹⁸,²³.0³⁰,³³.0²⁴,³⁵.0²⁶,³⁸]octatriaconta-2,4,6,9,18,20,22,25-octaene-14,30-diium dibromide

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
-4.269630288276823

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MASS>
826.701

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.900818529293183

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.298758537965227

> <JCHEM_PKA_STRONGEST_BASIC>
1.5213322885445746

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
226.64059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2¹¹,¹⁴.1¹,⁸.1¹⁰,¹⁷.0²,⁷.0¹³,¹⁷.0¹⁸,²³.0³⁰,³³.0²⁴,³⁵.0²⁶,³⁸]octatriaconta-2,4,6,9,18,20,22,25-octaene-14,30-diium dibromide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3098

> <NAME>
Alcuronium

> <CAS>
23214-96-2

> <SYNONYMS>
4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I; 4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI); Alcuronium dichloride; Alcuronium kation; Alcuronum; Allnortoxiferine; Alloferin; Alloferine; Dialferine; Diallylbis(nortoxiferine); Diallylnortoxiferine; Diallyltoxiferine; N,n'-diallylnortoxiferinium; N,n'-diallylnortoxiferinium dichloride

> <TYPES>
Organic Compound; Amine; Bromide Compound; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08251414102D          

 58 66  0  0  1  0            999 V2000
    1.7109    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055    3.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570    2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    1.8696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2647   -1.9211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0214    1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    1.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1480   -1.9437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8531    0.6587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8276   -0.7056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5524    1.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5289   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -0.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    2.6565    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3688   -2.7011    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2276    3.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7626    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -0.7246    4.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -4.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -1.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    1.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -2.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -0.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 25 11  2  0  0  0  0
 25 23  1  0  0  0  0
 26 12  2  0  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  2  0  0  0  0
 29 27  1  0  0  0  0
 30 22  2  0  0  0  0
 30 28  1  0  0  0  0
 31  7  2  0  0  0  0
 32  8  2  0  0  0  0
 33  9  2  0  0  0  0
 33 31  1  0  0  0  0
 34 10  2  0  0  0  0
 34 32  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 39 13  1  0  0  0  0
 39 31  1  1  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 14  1  0  0  0  0
 40 32  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 22  1  0  0  0  0
 41 33  1  0  0  0  0
 41 37  1  0  0  0  0
 42 21  1  0  0  0  0
 42 34  1  0  0  0  0
 42 38  1  0  0  0  0
 43  1  1  0  0  0  0
 43 15  1  0  0  0  0
 43 23  1  0  0  0  0
 43 35  1  0  0  0  0
 44  2  1  0  0  0  0
 44 16  1  0  0  0  0
 44 24  1  0  0  0  0
 44 36  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 49 11  1  0  0  0  0
 50 12  1  0  0  0  0
 51 21  1  0  0  0  0
 52 22  1  0  0  0  0
 27 53  1  1  0  0  0
 28 54  1  1  0  0  0
 35 55  1  1  0  0  0
 36 56  1  1  0  0  0
 37 57  1  6  0  0  0
 38 58  1  6  0  0  0
M  CHG  4  43   1  44   1  47  -1  48  -1
M  END
> <DATABASE_ID>
T3D3099

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].[Cl-].[H]\C(CO)=C1/C[N+]2(C)CCC34C5=CC=CC=C5N5\C([H])=C6/[C@]7([H])N(\C([H])=C(/[C@@]35[H])[C@@]1([H])C[C@]24[H])C1=CC=CC=C1[C@@]71CC[N+]2(C)C\C(=C(/[H])CO)[C@]6([H])C[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45;;/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3;2*1H/q+2;;/p-2/b25-11-,26-12-,29-21-,30-22-;;/t27-,28-,35-,36-,37-,38-,39+,40?,43?,44?;;/m0../s1

> <INCHI_KEY>
InChIKey=UAMHUVZCGJSLHZ-ICRMOYGQSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.28655422519626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
684.29978215

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H46Cl2N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-8,14,24,30-tetraazaundecacyclo[25.5.2.2¹¹,¹⁴.1¹,⁸.1¹⁰,¹⁷.0²,⁷.0¹³,¹⁷.0¹⁸,²³.0³⁰,³³.0²⁴,³⁵.0²⁶,³⁸]octatriaconta-2,4,6,9,18,20,22,25-octaene-14,30-diium dichloride

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-5.732129934943491

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MASS>
685.725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.900825116850147

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.298765125522188

> <JCHEM_PKA_STRONGEST_BASIC>
1.5214791059724875

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
208.31519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9Z,11S,13S,25Z,27S,28E,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-dimethyl-8,14,24,30-tetraazaundecacyclo[25.5.2.2¹¹,¹⁴.1¹,⁸.1¹⁰,¹⁷.0²,⁷.0¹³,¹⁷.0¹⁸,²³.0³⁰,³³.0²⁴,³⁵.0²⁶,³⁸]octatriaconta-2,4,6,9,18,20,22,25-octaene-14,30-diium dichloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3099

> <NAME>
Toxiferine

> <CAS>
6888-23-9

> <SYNONYMS>
C-toxiferin I; C-toxiferine I; Toxiferine I

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205112D          

 35 40  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3101

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2

> <INCHI_KEY>
InChIKey=LNDUTAIPEYOCDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48200006986059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
522.083057249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H23BrO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl}-2-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
8.397469558000001

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MASS>
523.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194543394259222

> <JCHEM_PKA_STRONGEST_BASIC>
-5.523886162472854

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
151.4109

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brodifacoum

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3101

> <NAME>
Brodifacoum

> <CAS>
56073-10-0

> <SYNONYMS>
BFC; Brodifakum; Bromfenacoum; Klerat; Ratak; Super warfarin; Superwarfarin; Talon; Talon rodenticide; Talon-g; Volid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Organobromide; Ester; Bromide Compound; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205112D          

 22 24  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3103

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CC(C1=CC=CO1)C1=C(O)OC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,20H,9H2,1H3

> <INCHI_KEY>
InChIKey=VGVYRHYDNGFIGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.885472751908512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(furan-2-yl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.5026496866666665

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
298.2901

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.85996952613128

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470198519666691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.270920476504546

> <JCHEM_POLAR_SURFACE_AREA>
76.74000000000001

> <JCHEM_REFRACTIVITY>
88.4537

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumarin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3103

> <NAME>
Fumarin

> <CAS>
117-52-2

> <SYNONYMS>
3-(1-Furyl-3-acetylethyl)-4-hydroxycoumarin; 3-(a-Furyl-b-acetylaethyl)-4-hydroxycumarin; 3-(alpha-Acetonyl-2-furylmethyl)-4-hydroxycoumarin; 3-(alpha-Acetonylfurfuryl)-4-hydroxycoumarin; 3-(alpha-Acetonylfuryl)-4-hydroxy-coumarin; 3-(alpha-Furyl-beta-acetylaethyl)-4-hydroxycumarin; 3-[1-(2-Furyl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one; 4-(2-Furyl)-4-(4-hydroxy-3-coumarinyl)-2-butanone; 4-(2-Furyl)-4-(4-hydroxy-3-kumarinyl)-2-butanon; Coumafuryl; Cumafuryl; Foumarin; Fumasol; Furmarin; Kill-ko rat; Krumkil; Kumatox; Lurat; Mouse blues; Rat-a-way; Ratafin; Tomarin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Ester; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 26 28  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3106

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CC(C1=CC=C(C=C1)N(=O)=O)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

> <INCHI_KEY>
InChIKey=VABCILAOYCMVPS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42193315257442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
353.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.6846915516666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
353.3255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.301087047017695

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0219664106625554

> <JCHEM_PKA_STRONGEST_BASIC>
-6.903136316411612

> <JCHEM_POLAR_SURFACE_AREA>
109.42

> <JCHEM_REFRACTIVITY>
94.18479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acenocumarolo

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3106

> <NAME>
Acenocoumarol

> <CAS>
152-72-7

> <SYNONYMS>
3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-(P-Nitrophenol)-beta-acetylethyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-Acetonyl-P-nitrobenzyl)-4-hydroxycoumarin; 3-(alpha-P-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin; 4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one; 4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one; Acenocoumarin; Acenocoumarolum; Acenocumarol; Acenocumarolo; Acenokumarin; Ascumar; Mini-sintrom; Nicoumalone; Nicumalon; Nitrophenylacetylethyl-4-hydroxycoumarine; Nitrovarfarian; Nitrowarfarin; Sinkumar; Sintrom

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ester; Drug; Anticoagulant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415052D          

 17 19  0  0  0  0            999 V2000
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3107

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H

> <INCHI_KEY>
InChIKey=NFBAXHOPROOJAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.237829573153963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.880905264666666

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
222.2387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.875342939986653

> <JCHEM_PKA_STRONGEST_BASIC>
-7.504803574210612

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
65.2335

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indon

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3107

> <NAME>
Phenindione

> <CAS>
83-12-5

> <SYNONYMS>
2-Phenyl-1,3(2H)-indenedione; 2-Phenyl-1,3-diketohydrindene; 2-Phenyl-1,3-indandione; Dindevan; Fenindion; Fenindiona; Fenindione; Phenindion; Phénindione; Phenindionum; PID; Soluthrombine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ester; Drug; Anticoagulant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051417062D          

 14 15  0  0  0  0            999 V2000
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3114

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2OCOC2=CC(CC=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3

> <INCHI_KEY>
InChIKey=BNWJOHGLIBDBOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.13224722025932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
192.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.537378751

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
192.2112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.538876091827281

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
52.575400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myristicin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3114

> <NAME>
Myristicin

> <CAS>
607-91-0

> <SYNONYMS>
1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9CI); 1-Allyl-3-methoxy-4,5-methylenedioxybenzene; 1-Methoxy-2,3-methylenedioxy-5-(2-propenyl)benzene; 4-Methoxy-6-(2-propenyl)-1,3-Benzodioxole; 4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI; 4-Methoxy-6-[2-propenyl]-1,3-benzodioxole; 5-Allyl-1-methoxy-2,3-(methylenedioxy)-Benzene; 5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene; 5-Allyl-2,3-(methylendioxy)anisole; 6-Allyl-4-methoxy-1,3-benzodioxole; Myristicin (6CI); Myristicin from parsley leaf oil; Myristicine

> <TYPES>
Organic Compound; Pesticide; Ether; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09051416182D          

  9  9  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3201

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

> <INCHI_KEY>
InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.85867636702929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethylphenol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.627670548666667

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
122.1644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.319334469148892

> <JCHEM_PKA_STRONGEST_BASIC>
-5.439522161866621

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3201

> <NAME>
4-Ethylphenol

> <CAS>
123-07-9

> <SYNONYMS>
1-Ethyl-4-hydroxybenzene; 1-Hydroxy-4-ethylbenzene; 4-Hydroxyphenylethane; p-Ethylphenol

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Fragrance Toxin; Household Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051417082D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3204

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCCC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

> <INCHI_KEY>
InChIKey=UAHWPYUMFXYFJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.530537915576538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
136.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-3-methylideneocta-1,6-diene

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.537100136666666

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
136.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.379

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-myrcene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3204

> <NAME>
7-Methyl-3-methylene-1,6-octadiene

> <CAS>
123-35-3

> <SYNONYMS>
2-Methyl-6-methylene-2,7-octadiene; 3-Methylene-7-methyl-1, 6-octadiene; 3-Methylene-7-methyl-1,6-octadiene; 7-Methyl-3-methylene-1,6-octadiene (beta -myrcene); 7-Methyl-3-methylene-1,6-octadiene (myrcene); 7-Methyl-3-methylene-octa-1,6-diene; 7-Methyl-3-methyleneocta-1,6-diene; 7-Methyl-3-methyleneoctadiene-(1,6); 7-Methyl-3-methylideneocta-1,6-diene; B-Geraniolene; b-Myrcene; beta -mircene; beta -myrcene; beta-Myrcene; FEMA 2762; Myrcene

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Fragrance Toxin; Household Toxin; Natural Compound

$$$$

  Mrv0541 09051416202D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3209

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)\N=N\C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+

> <INCHI_KEY>
InChIKey=XOZUGNYVDXMRKW-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.483747924772825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
116.033425392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-[(C-hydroxycarbonimidoyl)imino]carbamimidic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.5118650853162052

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
116.0788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8292279099663777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0379430618494365

> <JCHEM_PKA_STRONGEST_BASIC>
1.9307524773009925

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
45.3584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azodicarbonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3209

> <NAME>
Diazenedicarboxamide

> <CAS>
123-77-3

> <SYNONYMS>
1,1'-Azobiscarbamide; 1,1'-Azobis[formamide]; 1,1'-Azodiformamide; AZM 2S; Azobis CA 110B; Azobis CA 51C; Azobiscarbonamide; Azobiscarboxamide; Azobisformamide; Azocel; Azodicarbamide; Azodicarboamide; Azodicarbonamide; Azodicarboxamide; Azodicarboxylic acid diamide; Azodiformamide; Azoform A; Azoformamide; Azoplastone; Celogen AZ; Evipor; Genitron EPC; Paramid K1; Vinyfor

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Fragrance Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416272D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3214

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <INCHI_KEY>
InChIKey=QUKGYYKBILRGFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032454846971223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
150.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl acetate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6470214589999999

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
150.1745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005728626239905

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.025400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3214

> <NAME>
Benzyl acetate

> <CAS>
140-11-4

> <SYNONYMS>
(acetoxymethyl)benzene; Acetato de bencilo; Acetic acid benzyl ester; Acetic acid phenylmethyl ester; Acetic acid, benzyl ester; Acetic acid, phenylmethyl ester; alpha-Acetoxytoluene; Benzyl acetate + glycine combination; Benzyl acetic acid; Benzyl ester of acetic acid; Benzyl ethanoate; Benzylester kyseliny octove; FEMA 2135; Nchem.167-comp5; Phenylmethyl acetate; Phenylmethyl ethanoate; Plastolin I

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plant Toxin; Metabolite; Fragrance Toxin; Household Toxin; Natural Compound

$$$$

  Mrv0541 09051417002D          

  7  6  0  0  0  0            999 V2000
   -0.6039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3216

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3

> <INCHI_KEY>
InChIKey=JIGUQPWFLRLWPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.496640224298261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl prop-2-enoate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.2689826366666663

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MASS>
100.1158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.779735120466316

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl acrylate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3216

> <NAME>
Ethyl acrylate

> <CAS>
140-88-5

> <SYNONYMS>
2-Propenoic acid ethyl ester; 2-Propenoic acid, ethyl ester; 2-Propenoic acid, ethyl ester, homopolymer; Acrylic acid ethyl ester; Acrylic acid, ethyl ester; Acrylic acid, ethyl ester (inhibited); Aethylacrylat; Akrylanem etylu; Carboset 511; CH2=CHCOOC2H5; Ethoxycarbonylethylene; Ethyl 2-propenoate; Ethyl 2-propenoate, homopolymer; Ethyl acrylate (inhibited); Ethyl acrylate homopolymer; Ethyl acrylate polymer; Ethyl acrylate, inhibited; Ethyl acrylic acid; Ethyl ester of 2-propenoic acid; Ethyl propenoate; Ethyl propenoate, inhibited; Ethylacrylaat; Ethylakrylat; Ethylester kyseliny akrylove; Etil acrilato; Etilacrilatului; Etilacrilatului(roumanian); FEMA 2418; Poly(acrylic acid, ethyl ester); Poly(ethyl acrylate); Polyethylacrylate; Propenoic acid,ethyl ester (ethylacrylate)

> <TYPES>
Organic Compound; Ether; Ester; Pollutant; Food Toxin; Plant Toxin; Metabolite; Fragrance Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09061400452D          

 12 12  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3230

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=PXIKRTCSSLJURC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.779049786264128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
166.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-propylphenol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9145679479999997

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
166.217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.288998070821588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891052329275539

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.74530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol, 2-methoxy-4-propyl-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3230

> <NAME>
2-Methoxy-4-propylphenol

> <CAS>
2785-87-7

> <SYNONYMS>
(4-Hydroxy-3-methoxyphenyl)propane; 1-(4-Hydroxy-3-methoxyphenyl)propane; 1-Propyl-3-methoxy-4-hydroxybenzene; 2-Methoxy-4-(1-propyl)phenol; 2-Methoxy-4-N-propylphenol; 2-Methoxy-4-propyl-Phenol; 2-Methoxy-4-propylphenol (p-propylguaiacol); 2-Methoxy-4-propylphenol, 9CI; 4-Hydroxy-3-methoxypropylbenzene; 4-Propyl-2-methoxyphenol; 4-Propyl-2-methoxyphenol (4-propylguaiacol); 4-Propyl-Guaiacol; 4-Propyl-O-methoxyphenol; 4-Propylguaiacol; 5-Propyl-O-hydroxyanisole; Cerulignol; Coerulignol; Dihydroeugenol; Eugenol dihydro; Guaiacylpropane; P-N-Propylguaiacol; P-Propylguaiacol; Phenol, 4-propyl, 2-methoxy; Propylguaiacol

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Fragrance Toxin; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417082D          

 10  9  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3231

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3

> <INCHI_KEY>
InChIKey=HOMAGVUCNZNWBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.149282925804926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.0859217733333333

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
142.1956

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0461732018439225

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.352000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl isovalerate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3231

> <NAME>
2-Propenyl 3-methylbutanoate

> <CAS>
2835-39-4

> <SYNONYMS>
2-Propenyl 3-methylbutanoic acid; 2-Propenyl isopentanoate; 2-Propenyl isovalerate; 3-Methylbutanoic acid, 2-propenyl ester; 3-Methylbutyric acid, allyl ester; Allyl 3-methylbutanoate; Allyl 3-methylbutyrate; Allyl isopentanoate; Allyl isovalerate; Allyl isovalerianate; Allylisovalerate; Butanoic acid, 3-methyl-, 2-propen-1-yl ester; Butanoic acid, 3-methyl-, 2-propenyl ester; Butyric acid, 3-methyl-, allyl ester; Isovaleric acid, allyl ester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Fragrance Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414442D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3241

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

> <INCHI_KEY>
InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.405861009274126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-2,3-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.395499476

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
86.0892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.977073020291165

> <JCHEM_PKA_STRONGEST_BASIC>
-8.291888420513711

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
21.540800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacetyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3241

> <NAME>
Diacetyl

> <CAS>
431-03-8

> <SYNONYMS>
2,3-Butadione; 2,3-Butandione; 2,3-Butanedione; 2,3-Diketobutane; 2,3-Dioxobutane; Acetoacetaldehyde; Biacetyl; Butadione; Butan-2,3-dione; Butane-2,3-dione; Butanedione; Dimethyl diketone; Dimethyl glyoxal; Dimethylglyoxal

> <TYPES>
Organic Compound; Ketone; Food Toxin; Metabolite; Fragrance Toxin; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09101416192D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
T3D3268

> <DATABASE_NAME>
t3db

> <SMILES>
CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

> <INCHI_KEY>
InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955916234550971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
59.01385292

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C2H3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.80

> <JCHEM_MASS>
59.0446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3268

> <NAME>
Acetic acid

> <CAS>
64-19-7

> <SYNONYMS>
Acetasol; Acetate; ACETATE ion; Acetic acid, ion(1-); Azetat; Borofair; CH3-COO(-); Ethanoat; Ethanoate; Ethanoic acid; Ethylate; Ethylic acid; Glacial acetate; Glacial acetic acid; Kyselina octova; MeCO2 anion; Methanecarboxylate; Methanecarboxylic acid; Vinegar; Vinegar acid; Volsol; VoSoL

> <TYPES>
Organic Compound; Indicator and Reagent; Pesticide; Drug; Food Toxin; Bacterial Toxin; Anti-Bacterial Agent; Metabolite; Fragrance Toxin; Cosmetic Toxin; Lachrymator; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051416202D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3428

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
InChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.266676947682704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.686569227666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
72.1488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.807199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3428

> <NAME>
Pentane

> <CAS>
109-66-0

> <SYNONYMS>
N-Pentane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205122D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3430

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

> <INCHI_KEY>
InChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.981098252467408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylpropane

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.3844981140000003

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
72.1488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.6289

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neopentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3430

> <NAME>
Neopentane

> <CAS>
463-82-1

> <SYNONYMS>
(CH3)4C; 1,1,1-Trimethylethane; 2,2-Dimethylpropane; Dimethylpropane; Tert-pentane; Tetramethylcarbon; Tetramethylmethane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416282D          

  7  6  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3431

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
InChIKey=IMNFDUFMRHMDMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.336604918118477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.575706557666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.0092

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3431

> <NAME>
N-Heptane

> <CAS>
142-82-5

> <SYNONYMS>
Dipropyl methane; Dipropylmethane; Heptane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051416562D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0311

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)

> <INCHI_KEY>
InChIKey=XMVJITFPVVRMHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.081378116736488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
262.941108346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6AsNO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-hydroxy-3-nitrophenyl)arsonic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.5975999999999999

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
263.0365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.383097085092218

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4307263698080965

> <JCHEM_PKA_STRONGEST_BASIC>
-6.757620152699894

> <JCHEM_POLAR_SURFACE_AREA>
123.57999999999998

> <JCHEM_REFRACTIVITY>
41.352

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitro

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0311

> <NAME>
Roxarsone

> <CAS>
121-19-7

> <SYNONYMS>
(4-Hydroxy-3-nitrobenzene)arsonic acid; (4-hydroxy-3-nitrophenyl)-arsonic acid; 2-Nitro-1-hydroxybenzene-4-arsonic acid; 2-Nitrophenol-4-arsonic acid; 3-Nitro; 3-Nitro-10; 3-Nitro-20; 3-Nitro-4-hydroxybenzenearsonic acid; 3-Nitro-4-hydroxyphenylarsonic acid; 3-Nitro-50; 3-Nitro-80; 4-Hydroxy-3-nitrobenzenearsonic acid; 4-Hydroxy-3-nitrophenyl arsonic acid; 4-Hydroxy-3-nitrophenylarsonic acid; Aklomix-3; As-(4-hydroxy-3-nitrophenyl)-Arsonic acid; C6H6AsNO6; Nitrophenolarsonic acid; Nitrophenoloarsonic acid; Ren O-sal; Ren-O-sal; Ristat; Roxarson; Roxarsonum

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3432

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
InChIKey=GXDHCNNESPLIKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.114284663981552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhexane

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.418156989

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3432

> <NAME>
2-Methylhexane

> <CAS>
591-76-4

> <SYNONYMS>
Isoheptane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3433

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

> <INCHI_KEY>
InChIKey=VLJXXKKOSFGPHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.02264429333087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhexane

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.418156989

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3433

> <NAME>
3-Methylhexane

> <CAS>
589-34-4

> <SYNONYMS>
(S)-(+)-3-methylhexane; 2-Ethylpentane; 3-Methyl-hexane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3435

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=WGECXQBGLLYSFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.884108701499546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylpentane

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.2606074203333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.9044

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3435

> <NAME>
2,3-Dimethylpentane

> <CAS>
565-59-3

> <SYNONYMS>
3,4-Dimethylpentane; Ethylisopropylmethylmethane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3436

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=BZHMBWZPUJHVEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.895362902355512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylpentane

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.2606074203333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.9044

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3436

> <NAME>
2,4-Dimethylpentane

> <CAS>
108-08-7

> <SYNONYMS>
2,4-Dimethyl-pentane; Diisopropylmethane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3437

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=AEXMKKGTQYQZCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.746307333988199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylpentane

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.273635444

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.8309

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3437

> <NAME>
3,3-Dimethylpentane

> <CAS>
562-49-2

> <SYNONYMS>
3,3-Dimethyl-pentane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3438

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
InChIKey=AORMDLNPRGXHHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.96814942780192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylpentane

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.418156989

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3438

> <NAME>
3-Ethylpentane

> <CAS>
617-78-7

> <SYNONYMS>
3-ethyl-pentane; Triethylmethane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3439

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3

> <INCHI_KEY>
InChIKey=ZISSAWUMDACLOM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.654907038297338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3-trimethylbutane

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.116085875333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.778499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3439

> <NAME>
2,2,3-Trimethylbutane

> <CAS>
464-06-2

> <SYNONYMS>
Pentamethylethane; Triptan; Triptane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

 20 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.1250    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.7125    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  6  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0312

> <DATABASE_NAME>
t3db

> <SMILES>
Cl.Cl.NC1=CC(=CC=C1O)[As]=[As]C1=CC=C(O)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H

> <INCHI_KEY>
InChIKey=VLAXZGHHBIJLAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.22719924965375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
437.88642595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14As2Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-[2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]phenol dihydrochloride

> <JCHEM_LOGP>
1.9161999999999995

> <JCHEM_MASS>
439.001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.677521253307479

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.075307504576745

> <JCHEM_PKA_STRONGEST_BASIC>
4.349927617600895

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
64.31120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]phenol dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0312

> <NAME>
4,4-Arsenobis(2-aminophenol) dihydrochloride

> <CAS>
139-93-5

> <SYNONYMS>
3,3'-Diamino-4, 4'-dihydroxyarsenobenzene dihydrochloride; 3,3'-Diamino-4,4'-dihydroxyarsenobenzene dihydrochloride; 4,4'-(1,2-Diarsenediyl)bis(2-aminophenol) dihydrochloride; 4,4'-(Diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride; 4,4'-Arsenobis(2-aminophenol) dihydrochloride; 6,6'-Dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride; Arsabenzosol; Arsaminol; Arsenobenzol; Arsenobenzol dihydrochloride; Arsenphenolamine hydrochloride; Arsphenamine; Diarsenol; Ehrlich 606; Eparsenol; Kharsivan; Novarsol; Phenarsenamine; Phenol, {4,4'-arsenobis[2-amino-,} dihydrochloride; Salavarsan; Salvarsan; Sanluol; Sodium arsenobenzol; Tanvarsan

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Organometallic; Drug; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3443

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=CHBAWFGIXDBEBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.068239935676097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylheptane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylheptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3443

> <NAME>
4-Methylheptane

> <CAS>
589-53-7

> <SYNONYMS>
4-Methyl-heptane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  8  7  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3444

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=SFRKSDZMZHIISH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.844295175042172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylhexane

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3444

> <NAME>
3-Ethylhexane

> <CAS>
619-99-8

> <SYNONYMS>
3-Ethyl-hexane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3445

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=FLTJDUOFAQWHDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.897634610191908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylhexane

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
3.718204109

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.4319

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3445

> <NAME>
2,2-Dimethylhexane

> <CAS>
590-73-8

> <SYNONYMS>
2,2-Dimethyl-hexane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400512D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3446

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=JXPOLSKBTUYKJB-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
15.909552666786867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylhexane

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.7051760853333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3446

> <NAME>
xi-2,3-Dimethylhexane

> <CAS>
584-94-1

> <SYNONYMS>
2,3-Dimethylhexane; 2,3-dimethylhexane; XI-2,3-Dimethylhexane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205122D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3447

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=HDGQICNBXPAKLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.810713945396305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylhexane

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.7051760853333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3447

> <NAME>
2,4-Dimethylhexane

> <CAS>
589-43-5

> <SYNONYMS>
2,4-Dimethyl-hexane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3450

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=RNTWWGNZUXGTAX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.722189169489383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylhexane

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.7051760853333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3450

> <NAME>
3,4-Dimethylhexane

> <CAS>
583-48-2

> <SYNONYMS>
3,4-Dimethyl-hexane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3451

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-8(6-2)7(3)4/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=DUPUVYJQZSLSJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.713448543396874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-methylpentane

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.7051760853333335

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-ethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3451

> <NAME>
3-Ethyl-2-methylpentane

> <CAS>
609-26-7

> <SYNONYMS>
2-Methyl-3-ethylpentane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

 14 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0313

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=O)NC1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=WWXBHTZSYYGCSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.998873763180757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
259.977828203

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9AsN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(carbamoylamino)phenyl]arsonic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.01729999999999987

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
260.079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.812072546774399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.496204411110972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6873883837365296

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
45.586099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbarsone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0313

> <NAME>
[4-(Aminocarbonyl-amino)phenyl] arsonic acid

> <CAS>
121-59-5

> <SYNONYMS>
(4-((Aminocarbonyl)amino)phenyl)arsonic acid; 4-Carbamylaminophenylarsonic acid; 4-Ureido-1-phenylarsonic acid; 4-Ureidobenzenearsonic acid; 4-Ureidophenylarsonic acid; Amabevan; Ameban; Amebarsene; Amebarsone; Amibiarson; Aminarson; Aminarsone; Aminarsonum; Aminoarson; Arsambide; Carb-o-sep; Carbamidophenyl-p-arsonic acid; Carbaminophenyl-p-arsonic acid; Carbarson; Carbarsone; Carbarzone; Carbasone; Fenarsone; Histocarb; Histocarb-sol.; Histocarb-soluble; Kutan; Leucarsone; N-Carbamoylarsanilic acid; N-Carbamyl arsanilic acid; p-Arsonophenylurea; p-Carbamidobenzenearsonic acid; p-Carbamidophenylarsonic acid; p-Carbamino phenyl arsonic acid; p-ureidobenzenearsonic acid; Pentarsone; Phenarsone; [4-(Aminocarbonyl-amino)phenyl] arsonate; {4-[(aminocarbonyl)amino]phenyl}arsonic acid

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Organometallic; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3452

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=GIEZWIDCIFCQPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.658530018094591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-3-methylpentane

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
3.718204109

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.4319

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-ethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3452

> <NAME>
3-Ethyl-3-methylpentane

> <CAS>
1067-08-9

> <SYNONYMS>
3-Methyl-3-ethylpentane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3453

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-6-7(2)8(3,4)5/h7H,6H2,1-5H3

> <INCHI_KEY>
InChIKey=XTDQDBVBDLYELW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.617464348089602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3-trimethylpentane

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.560654540333333

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.3795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,3-trimethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3453

> <NAME>
2,2,3-Trimethylpentane

> <CAS>
564-02-3

> <SYNONYMS>
Tetramethylbutane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3454

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

> <INCHI_KEY>
InChIKey=NHTMVDHEPJAVLT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.662077821122567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,4-trimethylpentane

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.560654540333333

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.3795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isooctane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3454

> <NAME>
2,2,4-Trimethylpentane

> <CAS>
540-84-1

> <SYNONYMS>
(CH3)2CHCH2C(CH3)3; Iso-octane; Isobutyltrimethylethane; Isobutyltrimethylmethane; Isooctane; Trimethylpentane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3458

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3

> <INCHI_KEY>
InChIKey=YWAKXRMUMFPDSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.39577737403199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
70.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-1-ene

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.382581241333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MASS>
70.1329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3458

> <NAME>
1-Pentene

> <CAS>
109-67-1

> <SYNONYMS>
.alpha.-n-amylene; 1-N-PENTENE; 1-PENTENE; 1-Pentene 95; 1-Pentylene; a-n-amylene; Alpha-amylene; Alpha-butene; Alpha-butylene; Alpha-n-amylene; Amylene; Butylene; Ethylethylene; N-Amylene; N-butene; N-butylene; NONE; Pent-1-ene; Pentene; Pentene (petroleum); Pentene-1; Pentylene; Propylethylene; Steam cracked pentenes (petroleum)

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3460

> <DATABASE_NAME>
t3db

> <SMILES>
CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3

> <INCHI_KEY>
InChIKey=BKOOMYPCSUNDGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.426099604112522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
70.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbut-2-ene

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.1234401776666676

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
70.1329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.604799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-butene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3460

> <NAME>
2-Methyl-2-butene

> <CAS>
513-35-9

> <SYNONYMS>
(CH3)2C=CHCH3; .beta.-isoamylene; 1,1, 2-Trimethylethylene; 1,1,2-Trimethylethylene; 2-Methyl-2-butene solution; 2-Methylbut-2-ene; 2-methylbutene-2; 3-Methyl-2-butene; Amylene; B-isoamylene; Beta-isoamylene; Isopentene; Methyl butene; Methyl butene (dot); N-amylene; Trimethylethylene

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3461

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3

> <INCHI_KEY>
InChIKey=YHQXBTXEYZIYOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.321090773554001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
70.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-1-ene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.225031672666667

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
70.1329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.7989

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-butene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3461

> <NAME>
3-Methyl-1-butene

> <CAS>
563-45-1

> <SYNONYMS>
(CH3)2CHCH=CH2; 2-Methyl-3-butene; 3-Methylbut-1-ene; 3-methylbutene-1; a-isoamylene; Alpha-isoamylene; Isopentene; Isopropylethylene; Vinylisopropyl

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.0350    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    2.0350    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0109    2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  CHG  2   1   1  15  -1
M  END
> <DATABASE_ID>
T3D0314

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].NC(=O)CNC1=CC=C(C=C1)[As](O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11AsN2O4.Na/c10-8(12)5-11-7-3-1-6(2-4-7)9(13,14)15;/h1-4,11H,5H2,(H2,10,12)(H2,13,14,15);/q;+1/p-1

> <INCHI_KEY>
InChIKey=UEYIAABRKWHXJV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.734083573244227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
295.97542291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10AsN2NaO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen {4-[(carbamoylmethyl)amino]phenyl}arsonate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.8206999999999999

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
296.0874

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.111935938003011

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.83000685333908

> <JCHEM_PKA_STRONGEST_BASIC>
1.3830664873525733

> <JCHEM_POLAR_SURFACE_AREA>
115.48000000000002

> <JCHEM_REFRACTIVITY>
49.0253

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen 4-[(carbamoylmethyl)amino]phenylarsonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0314

> <NAME>
Tryparsamide

> <CAS>
554-72-3

> <SYNONYMS>
Glyphenarsine; Monosodium N-(carbamoylmethyl)arsanilate; Monosodium N-phenylglycinamide-p-arsonate; N-(Carbamoylmethyl)arsanilic acid sodium salt; N-Phenyl glycineamide-P-arsonic acid sodium salt; Novatoxyl; Sodium 4-(carbamoylmethylamino)benzenearsonate; Sodium 4-arsonophenylglycinamide; Sodium 4-arsonophenylglycineamide; Sodium N-phenylglycylamide-4-arsonate; Triparsamide; Tryparsone; Tryponarsyl; Trypothane; [4-[(2-Amino-2-oxoethyl)amino]phenyl] arsonic acid

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Amide; Organometallic; Drug; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3462

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3

> <INCHI_KEY>
InChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.337285090752626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
70.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbut-1-ene

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.181373848

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
70.1329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.532300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-butene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3462

> <NAME>
2-Methyl-1-butene

> <CAS>
563-46-2

> <SYNONYMS>
1-Isoamylene; 2-Methylbut-1-ene; 2-Methylbutene; 2-Methylbutene-1; C2H5C(CH3)=CH2; Gamma-isoamylene; Isopentene; Isopentenes

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
M  END
> <DATABASE_ID>
T3D3463

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
InChIKey=BEQGRRJLJLVQAQ-GQCTYLIASA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.328317194566338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
84.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpent-2-ene

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.568008842666667

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
84.1595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.205800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3463

> <NAME>
3-Methyl-2-pentene

> <CAS>
922-62-3

> <SYNONYMS>
(2Z)-3-Methyl-2-pentene; (2Z)-3-methylpent-2-ene; (Z)-3-Methyl-2-pentene; (Z)-3-Methylpent-2-ene; 3-Methyl-cis-2-pentene; cis-3-Methyl-2-pentene

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3464

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3

> <INCHI_KEY>
InChIKey=FXNDIJDIPNCZQJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.828652083884409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
112.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,4-trimethylpent-1-ene

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.2130087293333336

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
112.2126

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.157

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4-trimethyl-1-pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3464

> <NAME>
2,4,4,-Trimethyl-1-pentene

> <CAS>
107-39-1

> <SYNONYMS>
1-Methyl-1-neopentylethylene; 2,2,4-Trimethyl-4-pentene; 2,4,4-Trimethyl-1-pentene; 2,4,4-trimethyl-1-pentene; 2,4,4-Trimethyl-1-pentene 2,4,4-Trimethyl-2-pentene; 2,4,4-Trimethylpent-1-ene; 2,4,4-Trimethylpentene; 2,4,4-Trimethylpentene-1; Alpha-dIIsobutylene; DIIsobutene; DIIsobutylene

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3465

> <DATABASE_NAME>
t3db

> <SMILES>
C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2

> <INCHI_KEY>
InChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.203162502646364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
70.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclopentane

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.222843325

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
70.1329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3465

> <NAME>
Cyclopentane

> <CAS>
287-92-3

> <SYNONYMS>
Ciclopentano; Cyclopentadienes; Cyclopentan; Cyclopentanes; Cyclopentene; Pentamethylene; Zyklopentan

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Gasoline Additive/Component; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416282D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3466

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3

> <INCHI_KEY>
InChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.150882417548582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
84.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylcyclopentane

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.5098624213333336

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
84.1595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
27.5536

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylcyclopentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3466

> <NAME>
Methylcyclopentane

> <CAS>
96-37-7

> <SYNONYMS>
Methyl cyclopentane; Methyl-Cyclopentane; Methylpentamethylene

> <TYPES>
Organic Compound; Gasoline Additive/Component; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051416202D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3467

> <DATABASE_NAME>
t3db

> <SMILES>
C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

> <INCHI_KEY>
InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.069418038402507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
84.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.66741199

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
84.1595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
27.605999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3467

> <NAME>
Cyclohexane

> <CAS>
110-82-7

> <SYNONYMS>
Hexahydro-Benzene; Hexahydrobenzene; Hexamethylene; Hexanaphthene

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Gasoline Additive/Component; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051417002D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3468

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

> <INCHI_KEY>
InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.817769418826202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
120.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-ylbenzene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.218254966666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
120.1916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.2488

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cumene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3468

> <NAME>
Isopropylbenzene

> <CAS>
98-82-8

> <SYNONYMS>
(1-methylethyl)-Benzene; (1-Methylethyl)benzene; (1-methylethyl)benzene (cumene); (methylethyl)benzene; (propan-2-yl)benzene; 1-Methylethyl-Benzene; 1-Methylethylbenzene, 9CI; 2-Fenilpropano; 2-Fenyl-propaan; 2-Phenyl-Propane; 2-Phenylpropane; Benzene, (1-methylethyl)-, oxidized, polyphenyl residues; Benzene, (1-methylethyl)-, oxidized, sulfurized by-products; Benzene, isopropyl; Benzene,isopropyl cumol; Cumeen; Cumene; CUMENE (CUMENE HYDROPEROXIDE (80-15-9)); Cumol; I-Propyl-Benzene; I-Propylbenzene; Iso-propylbenzene (cumene); Isopropilbenzene; Isopropyl-Benzene; Isopropyl-benzol; Isopropylbenzeen; Isopropylbenzen; Isopropylbenzol; Oxidized cumene polyphenyl residues; Phenol bottoms; Polyphenyl residue; Propane, 2-phenyl; Sulfurized BY-product of cumene oxidation

> <TYPES>
Organic Compound; Gasoline Additive/Component; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08251414102D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3469

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=DCKVNWZUADLDEH-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.996319737687246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
116.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-yl acetate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.2184537160000004

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
116.1583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0019442574831015

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.104200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sec-butyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3469

> <NAME>
Polyvinyl acetate

> <CAS>
9003-20-7

> <SYNONYMS>
1-acetoxyethylene; Acetate de vinyle; Acetic acid ethenyl ester; Acetic acid ethylene ether; Acetic acid vinyl ester; Acetoxyethene; Acetoxyethylene; Essigsaeurevinylester; Ethanoic acid, ethenyl ester; Ethenyl ethanoate; Octan winylu; Polyvinyl acetic acid; Vinile (acetato di); Vinyl a monomer; Vinyl ethanoate; Vinylester kyseliny octove; VYAC; Zeset t

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Glue Component; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414332D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3471

> <DATABASE_NAME>
t3db

> <SMILES>
CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O/c1-2-3/h2H,1H3

> <INCHI_KEY>
InChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.482067461759511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
44.02621475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetaldehyde

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.38196196666666665

> <ALOGPS_LOGS>
0.71

> <JCHEM_MASS>
44.0526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.73469113332386

> <JCHEM_PKA_STRONGEST_BASIC>
-6.868085879188193

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
11.718300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3471

> <NAME>
Acetaldehyde

> <CAS>
75-07-0

> <SYNONYMS>
Acetic aldehyde; Aldehyde; Ethanal; Ethyl aldehyde

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aldehyde; Pollutant; Food Toxin; Plant Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09061400452D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0315

> <DATABASE_NAME>
t3db

> <SMILES>
O[As](O)(=O)C1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=FUUFQLXAIUOWML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.225833391286972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
246.946193724

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6AsNO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-nitrophenyl)arsonic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.8819999999999997

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
247.0371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486911858356553

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.19594099098468

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
39.3711

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histostat

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0315

> <NAME>
Nitarsone

> <CAS>
98-72-6

> <SYNONYMS>
(4-Nitrophenyl)-arsonic acid; (p-nitrophenyl)arsonic acid; 4-(Hydroxy(oxido)amino)phenylarsonic acid; 4-Nitrobenzenearsonic acid; 4-Nitrophenylarsonic acid; Arsonic acid, 4-nitrophenyl; C6H6AsNO5; Hep-A-Stat; Histostat; Histostat 50; Histostat-50; Nitarson; p-Nitro-Benzenearsonic acid; p-Nitrobenzenearsonic acid; p-Nitrophenylarsonic acid

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415032D          

 10 11  0  0  0  0            999 V2000
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3477

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC=NC2=NNC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=OFCNXPDARWKPPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.723691253321778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.03851077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-pyrazolo[3,4-d]pyrimidin-4-ol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.345143293

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
136.1115

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.510326501810507

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.411877193748069

> <JCHEM_PKA_STRONGEST_BASIC>
2.493841984686576

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
36.3551

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allopurinol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3477

> <NAME>
Allopurinol

> <CAS>
315-30-0

> <SYNONYMS>
1,5-Dihydro-4H-pyrazolo(3,4-D)pyrimidin-4-one; 1,5-Dihydro-4H-pyrazolo(3,4-D)pyrimidine-4-one; 1H-Pyrazolo(3,4-D)pyrimidin-4-ol; 4'-Hydroxypyrazolol(3,4-D)pyrimidine; 4-HPP; 4-Hydroxy-1H-pyrazolo(3,4-D)pyrimidine; 4-Hydroxy-3,4-pyrazolopyrimidine; 4-Hydroxypyrazolo(3,4-D)pyrimidine; 4-Hydroxypyrazolopyrimidine; 4-Hydroxypyrazolyl(3,4-D)pyrimidine; 4H-Pyrazolo(3,4-D)pyrimidin-4-one; Adenock; AL-100; Allohexal; Allopurinolum; Alloril; Aloprim; Alopurinol; Aluron; Milurit; Progout; Zyloprim; Zyloric; Zyrik

> <TYPES>
Organic Compound; Amide; Drug; Antimetabolite; Enzyme Inhibitor; Free Radical Scavenger; Gout Suppressant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414382D          

 19 19  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3480

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)NCC(O)COC1=CC=C(CC(O)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

> <INCHI_KEY>
InChIKey=METKIMKYRPQLGS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.715497575455913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)ethanimidic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-1.430405635916428

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
266.3361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.10029310261967

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1009636726671745

> <JCHEM_PKA_STRONGEST_BASIC>
12.53528198592327

> <JCHEM_POLAR_SURFACE_AREA>
85.57000000000001

> <JCHEM_REFRACTIVITY>
84.4419

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atenolol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3480

> <NAME>
Atenolol

> <CAS>
29122-68-7

> <SYNONYMS>
1-p-Carbamoylmethylphenoxy-3-isopropylamino-2-propanol; 2-(p-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide; 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide; Aircrit; Alinor; Altol; Anselol; Antipressan; Apo-Atenolol; Atcardil; Atecard; Atehexal; Atenblock; Atendol; Atenet; Ateni; Atenil; Atenol 1A pharma; Atenol acis; Atenol AL; Atenol Atid; Atenol Cophar; Atenol ct; Atenol Fecofar; Atenol Gador; Atenol Genericon; Atenol GNR; Atenol Heumann; Atenol MSD; Atenol NM Pharma; Atenol Nordic; Atenol PB; Atenol Quesada; Atenol Stada; Atenol Tika; Atenol Trom; Atenol von ct; Atenol-Mepha; Atenol-ratiopharm; Atenol-Wolff; Atenolin; Atenololum; Atenomel; Atereal; Aterol; Betablok; Betacard; Betasyn; Betatop Ge; Blocotenol; Blokium; Cardaxen; Cardiopress; Corotenol; Cuxanorm; Duraatenolol; Duratenol; Evitocor; Farnormin; Felo-Bits; Hipres; Hypoten; Ibinolo; Internolol; Jenatenol; Juvental; Lo-ten; Loten; Lotenal; Myocord; Normalol; Normiten; Noten; Oraday; Ormidol; Panapres; Plenacor; Premorine; Prenolol; Prenormine; Prinorm; Scheinpharm Atenol; Seles beta; Selobloc; Serten; Servitenol; Stermin; Tenidon; Tenobloc; Tenoblock; Tenolol; Tenoprin; Tenoretic; Tenormin; Tenormine; Tensimin; Tredol; Unibloc; Uniloc; Vascoten; Vericordin; Wesipin; Xaten

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Food Toxin; Sympatholytic; Anti-Arrhythmia Agent; Adrenergic Agent; Antihypertensive Agent; Metabolite; Adrenergic beta-Antagonist; Synthetic Compound; Adrenergic beta-1 Receptor Antagonist

$$$$

  Mrv0541 09051416012D          

 11 10  0  0  0  0            999 V2000
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3483

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
InChIKey=DBVJJBKOTRCVKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.630394981849387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
205.974525634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H8O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.2774973313333327

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
206.0282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4590138001772868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6962425108147441

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083644255238625

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
34.510999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etidronic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3483

> <NAME>
Etidronic acid

> <CAS>
7414-83-7

> <SYNONYMS>
(1-Hydroxyethylene)diphosphonic acid; (1-Hydroxyethylidene)bis(phosphonic acid); (1-Hydroxyethylidene)bisphosphonic acid; (1-Hydroxyethylidene)diphosphonic acid; (Hydroxyethylidene)diphosphonic acid; 1,1,1-Ethanetriol diphosphonate; 1-Hydroxy-1,1-diphosphonoethane; 1-hydroxyethane 1,1-diphosphonic acid; 1-Hydroxyethane-1,1-bisphosphonic acid; 1-Hydroxyethane-1,1-diphosphonate; 1-Hydroxyethane-1,1-diphosphonic acid; 1-Hydroxyethanediphosphonic acid; 1-Hydroxyethylidene-1,1-bisphosphonate; 1-Hydroxyethylidene-1,1-diphosphonic acid; Acetodiphosphonic acid; Acide etidronique; Acido etidronico; Acidum etidronicum; Didronel; EHDP; Ethane-1-hydroxy-1,1-bisphosphonic acid; Ethane-1-hydroxy-1,1-diphosphonate; Ethane-1-hydroxy-1,1-diphosphonic acid; Etidron; Etidronate; Etidronate Disodium; Etidronsaeure; Etidronsäure; HEDP; Hydroxyethanediphosphonic acid; Oxyethylidenediphosphonic acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Antineoplastic Agent; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Osteoporosis Prophylactic; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051415042D          

 17 19  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3487

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(NC2=NCCN2)C=CC2=C1N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)

> <INCHI_KEY>
InChIKey=XYLJNLCSTIOKRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79284653548516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.011957992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10BrN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3715845303333332

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
292.135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.31635216122091

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
68.4944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brimonidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3487

> <NAME>
Brimonidine

> <CAS>
59803-98-4

> <SYNONYMS>
5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline; Alphagan; Brimonidina; Brimonidine tartrate; Brimonidinum; Bromoxidine; Mirvaso

> <TYPES>
Organic Compound; Amine; Organobromide; Amide; Bromide Compound; Drug; Adrenergic alpha-Agonist; Antihypertensive Agent; Metabolite; EENT Preparation; Synthetic Compound; Adrenergic alpha-2 Receptor Agonist

$$$$

  Mrv0541 09101416192D          

 30 32  0  0  1  0            999 V2000
    0.1258    4.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    4.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4956    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    4.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    6.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    5.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.8240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    5.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.4853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    2.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 10 18  1  1  0  0  0
 18 11  2  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 11 22  1  4  0  0  0
 23 12  2  0  0  0  0
 24 14  2  0  0  0  0
 25 14  1  0  0  0  0
 26  4  1  0  0  0  0
 26 13  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 28  1  1  0  0  0  0
 10 29  1  6  0  0  0
 13 30  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3492

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CC(O)=O)=C(\C(O)=N[C@]1([H])C(=O)N2C(=CCS[C@]12[H])C(O)=O)C1=CSC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1

> <INCHI_KEY>
InChIKey=UNJFKXSSGBWRBZ-BJCIPQKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
38.626385727252604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
410.03547558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{[(2Z)-4-carboxy-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)but-2-en-1-ylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-2.0897085303676928

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
410.425

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9567371952683015

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.359211962545669

> <JCHEM_PKA_STRONGEST_BASIC>
7.904228810448944

> <JCHEM_POLAR_SURFACE_AREA>
163.38

> <JCHEM_REFRACTIVITY>
110.42779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cedex

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3492

> <NAME>
Cephalosporin

> <CAS>
97519-39-6

> <SYNONYMS>
(+)-(6R,7R)-7-((Z)-2-(2-amino-4-Thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid; Cedax; Ceftibutene; Ceftibuteno; Ceftibutenum; cis-Ceftibuten

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Cephalosporin; Anti-Bacterial Agent; Synthetic Compound

$$$$

  Mrv0541 09051415072D          

 24 27  0  0  0  0            999 V2000
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3495

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

> <INCHI_KEY>
InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26858374672902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.133219662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18FN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.8145960428525316

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
331.3415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.755554705438363

> <JCHEM_PKA_STRONGEST_BASIC>
8.678038228921855

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
87.93939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciprofloxacin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3495

> <NAME>
Ciprofloxacin

> <CAS>
85721-33-1

> <SYNONYMS>
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid; 1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid; 1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid; 1-CYCLOPROPYL-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid; 1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid; 1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid; 1-Cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; Bacquinor; Baycip; Ciflox; Cifloxin; Ciloxan; Ciprinol; Cipro; Ciprobay; Ciprocinol; Ciprodar; Ciprofloxacin monohydrochloride; Ciprofloxacina; Ciprofloxacine; Ciprofloxacino; Ciprofloxacinum; Ciproxan; Ciproxin; Flociprin; Proquin; Proquin XR

> <TYPES>
Organic Compound; Amine; Organofluoride; Amide; Ester; Drug; Nucleic Acid Synthesis Inhibitor; Quinolone; Anti-Infective Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 36 37  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   -6.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0607   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372   -4.0670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2167   -4.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5222   -4.7345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8812   -4.9070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -5.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9047   -5.8331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -3.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318   -3.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426   -4.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661   -5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   -6.1556    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -5.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -4.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -4.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071   -5.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -4.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -6.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  6  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  1  0  0  0
 16 14  1  0  0  0  0
 11 17  1  1  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  4  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 13 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 18 27  1  1  0  0  0
 28  9  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  6  0  0  0
 31 12  1  0  0  0  0
 13 32  1  1  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 16 35  1  1  0  0  0
 18 36  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3497

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(C)(Cl)C([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1

> <INCHI_KEY>
InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87072886596858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
424.179870573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H33ClN2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
-0.7870758474525743

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
424.983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.498129517428218

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1332327909817046

> <JCHEM_PKA_STRONGEST_BASIC>
7.982305844142446

> <JCHEM_POLAR_SURFACE_AREA>
105.75000000000001

> <JCHEM_REFRACTIVITY>
106.23899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3497

> <NAME>
Clindamycin

> <CAS>
18323-44-9

> <SYNONYMS>
7(S)-Chloro-7-deoxylincomycin; 7-CDL; Cleocin; Clinda-Derm; Clindagel; Clindamax; Clindamicina; Clindamycin Phosphate; Clindamycine; Clindamycinum; Clindesse; Clindets; Clinimycin; Dalacin C; Dalacin T Topical Solution; Evoclin; Methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-trans-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-alpha-D-galacto-octopyranoside; Zindaclin

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Anti-Bacterial Agent; Protein Synthesis Inhibitor; Antibiotic; Metabolite; Lincomycin; Synthetic Compound

$$$$

  Mrv0541 02241204562D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0316

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1)[As](O)(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1

> <INCHI_KEY>
InChIKey=OUFRIWNNMFWZTM-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.892766168568187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
238.953959187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7AsNNaO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen (4-aminophenyl)arsonate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
1.1525999999999998

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
239.036

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.961435961946524

> <JCHEM_PKA_STRONGEST_BASIC>
2.8322429327994847

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
35.5324

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atoxyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0316

> <NAME>
Sodium arsanilate

> <CAS>
127-85-5

> <SYNONYMS>
(4-Aminophenyl)arsonic acid sodium salt; (4-Aminophenyl)arsonic acid sodium tetrahydrate; Anhydrous sodium arsanilate; Arsamin; Arsanilic acid sodium salt; Arsanilic acid sodium salt tetrahydrate; Arsanilic acid, monosodium salt, tetrahydrate; Arsinosolvin; Atoxyl; monosodium (4-aminophenyl)arsonate; Nuarsol; Piglet pro-gen V; Pro-gen sodium; Protoxyl; Soamin; Sodium aminarsonate; Sodium aminophenol arsonate; Sodium aminophenylarsonate; Sodium anilarsonate; Sodium aniline-arsonate; Sodium arsanilate tetrahydrate; Sodium arsanilic acid; Sodium arsenilate; Sodium arsonilate; sodium hydrogen (4-aminophenyl)arsonate; sodium hydrogen 4-aminophenylarsonate; Sodium p-aminobenzenearsonate; Sodium p-aminophenylarsonate; Sodium p-aminophenylarsonate tetrahydrate; Sodium p-arsanilate; Sodium-analine arsonate; Sonate; Trypoxyl

> <TYPES>
Arsenic Compound; Organic Compound; Amine; Organometallic; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 87 87  0  0  0  0            999 V2000
   -1.3028    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -6.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -7.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -7.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -6.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -5.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -7.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257   -4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -5.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -5.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -4.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -6.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -7.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315   -4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -6.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808   -6.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -6.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -6.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -4.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -5.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -3.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -4.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -5.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -4.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -0.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -7.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2846   -1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    1.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
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 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 30  1  0  0  0  0
 36  7  1  0  0  0  0
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 38 12  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3498

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C(\[H])CC(C)C(O)C1N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N=C(O)C(C)N=C(O)C(CC(C)C)N(C)C(=O)C(N=C(O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+

> <INCHI_KEY>
InChIKey=PMATZTZNYRCHOR-IMVLJIQENA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
196

> <JCHEM_AVERAGE_POLARIZABILITY>
131.9246466471638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
1201.841368071

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C62H111N11O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
30-ethyl-14,17,23,32-tetrahydroxy-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
6.916573835333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
1202.6112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.168506876724171

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6851600187532214

> <JCHEM_PKA_STRONGEST_BASIC>
1.9404482951212039

> <JCHEM_POLAR_SURFACE_AREA>
292.75999999999993

> <JCHEM_REFRACTIVITY>
329.22850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
30-ethyl-14,17,23,32-tetrahydroxy-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-13,16,22,31-tetraene-2,5,8,11,20,26,29-heptone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3498

> <NAME>
Cyclosporin

> <CAS>
59865-13-3

> <SYNONYMS>
Ciclosporin; CsA; CyA; Cyclosporin A; Gengraf; Neoral; Restasis; Sandimmune; Sangcya

> <TYPES>
Organic Compound; Amine; Amide; Drug; Antirheumatic Agent; Dermatologic Agent; Enzyme Inhibitor; Immunosuppressive Agent; Antifungal Agent; Immunomodulatory Agent; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09101416192D          

 33 37  0  0  1  0            999 V2000
    9.6266   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3723   -4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592   -0.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5404   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572   -3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518   -4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
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  5  2  2  0  0  0  0
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  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
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 10  6  2  0  0  0  0
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 16 13  1  0  0  0  0
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 18 15  1  0  0  0  0
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 23  7  2  0  0  0  0
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 24  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
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 28 23  1  0  0  0  0
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 25 28  1  1  0  0  0
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 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
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 31 27  1  0  0  0  0
 32 18  1  0  0  0  0
 32 26  1  0  0  0  0
 25 33  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3499

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CCN(CCC2=CC3=C(OCC3)C=C2)C1)C(C(O)=N)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1

> <INCHI_KEY>
InChIKey=HXGBXQDTNZMWGS-RUZDIDTESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.3150215549089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
426.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H30N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylethanimidic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
2.6691672667037514

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MASS>
426.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.81319497229602

> <JCHEM_PKA_STRONGEST_BASIC>
13.03520728285848

> <JCHEM_POLAR_SURFACE_AREA>
56.55000000000001

> <JCHEM_REFRACTIVITY>
149.92619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darifenacine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3499

> <NAME>
Darifenacin

> <CAS>
133099-04-4

> <SYNONYMS>
(S)-1-(2-(2,3-dihydro-5-Benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide; Darifenacina; Darifénacine; Darifenacinum; Emselex; Enablex; Xelena

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Muscarinic Antagonist; Metabolite; Urinary Antispasmodic; Synthetic Compound; Antispasmodic Agent

$$$$

  Mrv0541 09101416192D          

 66 71  0  0  1  0            999 V2000
   -1.0031    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6417    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0531   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3873    0.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2069   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9090   -0.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2920    1.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -0.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 22  1  1  0  0  0  0
 23  2  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30 24  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 25  1  0  0  0  0
 37 32  1  0  0  0  0
 39  3  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 40  6  1  0  0  0  0
 40  7  1  0  0  0  0
 40 29  1  0  0  0  0
 41  8  1  1  0  0  0
 41 27  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 21  1  0  0  0  0
 42 28  1  0  0  0  0
 42 33  1  0  0  0  0
 43 20  1  0  0  0  0
 43 35  1  0  0  0  0
 43 40  1  0  0  0  0
 30 44  1  6  0  0  0
 44 38  2  0  0  0  0
 45 23  2  0  0  0  0
 27 46  1  1  0  0  0
 31 47  1  1  0  0  0
 32 48  1  6  0  0  0
 49 34  2  0  0  0  0
 50 36  2  0  0  0  0
 51 37  2  0  0  0  0
 38 52  1  4  0  0  0
 43 53  1  1  0  0  0
 54 21  1  0  0  0  0
 54 28  1  0  0  0  0
 26 55  1  6  0  0  0
 55 37  1  0  0  0  0
 35 56  1  6  0  0  0
 56 36  1  0  0  0  0
 57 23  1  0  0  0  0
 42 57  1  6  0  0  0
 58 38  1  0  0  0  0
 58 39  1  0  0  0  0
 26 59  1  1  0  0  0
 27 60  1  6  0  0  0
 28 61  1  6  0  0  0
 30 62  1  6  0  0  0
 31 63  1  6  0  0  0
 32 64  1  1  0  0  0
 33 65  1  6  0  0  0
 35 66  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3501

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(O)[C@@]3(C)C(=O)[C@]([H])(O)C(=C1C)C2(C)C)OC(C)=O)[C@@]([H])(N=C(O)OC(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

> <INCHI_KEY>
InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.44762995472925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
807.346605409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H53NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)(hydroxy)methylidene]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.703328415333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
807.8792

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.9606618601271

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8901678332077703

> <JCHEM_PKA_STRONGEST_BASIC>
0.009678671367613467

> <JCHEM_POLAR_SURFACE_AREA>
227.9399999999999

> <JCHEM_REFRACTIVITY>
204.69230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docetaxol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3501

> <NAME>
Docetaxel

> <CAS>
114977-28-5

> <SYNONYMS>
Docefrez; Docetaxel anhydrous; Docetaxel, Trihydrate; N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel; N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol; Taxotere; TXL

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent; Antineoplastic Agent, Phytogenic; Antimalarial; Radiation-Sensitizing Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241205142D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3504

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.419345436021769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
78.011707545

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3FO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoroacetic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.14950198633333325

> <ALOGPS_LOGS>
0.05

> <JCHEM_MASS>
78.0424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128982033101654

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.6538

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoroacetic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3504

> <NAME>
Fluoroacetic acid

> <CAS>
144-49-0

> <SYNONYMS>
2-Fluoroacetic acid; Acide-monofluoracetique; Acido monofluoroacetio; Cymonic acid; FAA; Fluoroacetate; Fluoroethanoic acid; Gifblaar poison; HFA; MFA; Monofluorazijnzuur; Monofluoressigsaure; Monofluoroacetate; Monofluoroacetic acid; UN 2642

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 29 30  0  0  1  0            999 V2000
    4.5888    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7138    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2612    1.6839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3013    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5388    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133    1.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    2.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    0.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9168    2.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464    1.8129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018    0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  1  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  4  0  0  0
 18 15  2  0  0  0  0
 19  7  1  0  0  0  0
 13 19  1  1  0  0  0
 19 14  1  0  0  0  0
 10 20  1  6  0  0  0
 11 21  1  6  0  0  0
 22 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24  6  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 25 13  1  0  0  0  0
  8 26  1  6  0  0  0
 10 27  1  1  0  0  0
 11 28  1  1  0  0  0
 13 29  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3507

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(C)O[C@@]([H])(N2C=C(F)C(N=C(O)OCCCCC)=NC2=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

> <INCHI_KEY>
InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.565221996122666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
359.149263656

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22FN3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}(pentyloxy)carboximidic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1687701846666654

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
359.3501

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.588296485692958

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2875671932650055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1135791397777512

> <JCHEM_POLAR_SURFACE_AREA>
124.18000000000002

> <JCHEM_REFRACTIVITY>
83.5366

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capecitabine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3507

> <NAME>
Capecitabine

> <CAS>
154361-50-9

> <SYNONYMS>
(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester; Capecitabin; Capecitabina; Capecitabinum; Pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate; Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate; R340; Xeloda

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Ester; Drug; Antineoplastic Agent; Antimetabolite; Antimetabolite, Antineoplastic; Metabolite; Prodrug; Synthetic Compound

$$$$

  Mrv0541 09051416162D          

 23 24  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3512

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=XXSMGPRMXLTPCZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28000357108306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.176440176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.8869711746666673

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
335.872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59329056231384

> <JCHEM_PKA_STRONGEST_BASIC>
9.757020259065293

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
97.96669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxychloroquine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3512

> <NAME>
Hydroxychloroquine

> <CAS>
118-42-3

> <SYNONYMS>
(+-)-Hydroxychloroquine; (±)-hydroxychloroquine; 2-((4-((7-chloro-4-Quinolyl)amino)pentyl)ethylamino)ethanol; 2-(N-(4-(7-Chlor-4-chinolylamino)-4-methylbutyl)ethylamino)ethanol; 7-chloro-4-(4-(Ethyl(2-hydroxyethyl)amino)-1-methylbutylamino)quinoline; 7-chloro-4-(4-(N-Ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino)quinoline; 7-chloro-4-[4-(N-Ethyl-N-beta-hydroxyethylamino)-1-methylbutylamino]quinoline; 7-chloro-4-[5-(N-Ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline; Axokine; Dolquine; HCQ; HCQS; Hidroxicloroquina; Hydroxychloroquinum; NSC4375; Oxichlorochine; Oxichloroquine; Plaquenil; Polirreumin; Quensyl

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antimalarial; Antirheumatic Agent; Dermatologic Agent; Enzyme Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416052D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.2150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3513

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCNP1(=O)OCCCN1CCCl

> <INCHI_IDENTIFIER>
InChI=1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)

> <INCHI_KEY>
InChIKey=HOMGKSMUEGBAAB-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.995730196645887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.02481966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15Cl2N2O2P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2λ⁵-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.09654768666666613

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
261.086

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.23806361124026

> <JCHEM_PKA_STRONGEST_BASIC>
0.12279165123184488

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
58.4781

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ifosfamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3513

> <NAME>
Ifosfamide

> <CAS>
3778-73-2

> <SYNONYMS>
3-(2-Chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide; Asta Z 4942; Celofos; Cuantil; Holoxan; I-Phosphamide; Ifex; Ifosfamid; Ifosfamida; Ifosfamide Sterile; Ifosfamidum; Ifosphamide; Ifsofamide; Iphosphamid; Iphosphamide; Isofosfamide; Isophosphamide; Isosfamide; Mitoxana

> <TYPES>
Organic Compound; Organochloride; Amide; Ester; Drug; Antineoplastic Agent; Immunosuppressive Agent; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

$$$$

  Mrv0541 09101416202D          

 51 57  0  0  1  0            999 V2000
    5.2767   10.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    8.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    9.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -4.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -4.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828   -4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -5.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509   -4.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    7.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    8.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3896   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    7.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -3.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9687   -4.4923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -2.5800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -5.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -5.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    8.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -4.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    6.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    8.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    7.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    9.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  4  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  2  0  0  0  0
 27  5  2  0  0  0  0
 27  6  1  0  0  0  0
 28  9  2  0  0  0  0
 28 10  1  0  0  0  0
 29  7  2  0  0  0  0
 29  8  1  0  0  0  0
 30 11  2  0  0  0  0
 30 12  1  0  0  0  0
 31 19  1  1  0  0  0
 31 20  1  0  0  0  0
 32 13  1  0  0  0  0
 33 18  1  0  0  0  0
 33 32  2  0  0  0  0
 35 21  1  1  0  0  0
 35 32  1  6  0  0  0
 36 26  1  0  0  0  0
 37 33  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  2  0  0  0  0
 39 22  2  0  0  0  0
 40 24  2  0  0  0  0
 41 14  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 16  1  0  0  0  0
 42 17  1  0  0  0  0
 42 28  1  0  0  0  0
 43 21  1  0  0  0  0
 43 23  1  0  0  0  0
 43 39  1  0  0  0  0
 44 24  1  0  0  0  0
 44 29  1  0  0  0  0
 44 34  1  0  0  0  0
 45 25  1  0  0  0  0
 45 34  1  0  0  0  0
 45 40  1  0  0  0  0
 46 34  2  0  0  0  0
 47 19  1  0  0  0  0
 47 30  1  0  0  0  0
 48 20  1  0  0  0  0
 48 35  1  0  0  0  0
 49 31  1  0  0  0  0
 49 35  1  0  0  0  0
 50 25  1  0  0  0  0
 31 51  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3516

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(C)(CC)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@]2([H])CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1

> <INCHI_KEY>
InChIKey=VHVPQPYKVGDNFY-ZPGVKDDISA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
74.91686554708191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
704.239307158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H38Cl2N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.311371119666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
705.633

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9185762016978543

> <JCHEM_POLAR_SURFACE_AREA>
100.79000000000002

> <JCHEM_REFRACTIVITY>
200.39999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
itraconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3516

> <NAME>
Itraconazole

> <CAS>
84625-61-6

> <SYNONYMS>
ITC; ITCZ; Itraconazol; Itraconazolum; Itrizole; ITZ; Onmel; Oriconazole; Sporal; Sporanox

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Antiprotozoal Agent; Synthetic Compound; 14-alpha Demethylase Inhibitor

$$$$

  Mrv0541 02241204562D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0317

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C2H7AsO2.Na/c1-3(2,4)5;/h1-2H3,(H,4,5);/q;+1/p-1

> <INCHI_KEY>
InChIKey=IHQKEDIOMGYHEB-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.703985606683398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
159.948145528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6AsNaO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium dimethylarsinate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.6781999999999999

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MASS>
159.9792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.010830990327351

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
14.6845

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cacodylic acid sodium salt

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0317

> <NAME>
Sodium dimethylarsinate

> <CAS>
124-65-2

> <SYNONYMS>
((Dimethylarsino)oxy)sodium as-oxide; ((Dimethylarsino)oxy)sodium-as-oxide; Alkarsodyl; Ansar 160; Ansar 560; Arsecodile; Arsicodile; Arsycodile; Cacodylic acid sodium salt; Dimethylarsinic acid sodium salt; Hydroxydimethylarsine oxide sodium salt; Hydroxydimethylarsine oxide, sodium salt; Phytar 560; Rad-e-cate 25; Sodium cacodylate; Sodium dimethyl arsinate; Sodium dimethyl arsonide; Sodium dimethylarsinic acid; Sodium salt OF cacodylic acid

> <TYPES>
Arsenic Compound; Organic Compound; Pesticide; Organometallic; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417102D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3520

> <DATABASE_NAME>
t3db

> <SMILES>
N=C1NC(=N)NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

> <INCHI_KEY>
InChIKey=JDSHMPZPIAZGSV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.244712374925001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
126.065394222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6N6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-triazinane-2,4,6-triimine

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-0.6635271439999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
126.1199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.617542918036838

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276494368848102

> <JCHEM_PKA_STRONGEST_BASIC>
18.357594101575746

> <JCHEM_POLAR_SURFACE_AREA>
107.64000000000001

> <JCHEM_REFRACTIVITY>
62.1438

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3520

> <NAME>
Melamine

> <CAS>
108-78-1

> <SYNONYMS>
1,3, 5-Triazine-2,4,6-triamine; 1,3,5-Triazine-2,4,6(1H,3H,5H)-triimine; 1,3,5-Triazine-2,4,6-triamine; 2,4, 6-Triamino-1,3,5-triazine; 2,4,6-Triamino-1,3,5-triazine; 2,4,6-Triamino-S-Triazine; 2,4,6-Triaminotriazine; 2,4,6-Tris(1-aziridinyl)-S-triazine; 4,6-Diamino-1,2-dihydro-2-imino-S-Triazine; ADK Stab ZS 27; Aero; Cyanuramide; Cyanuric triamide; Cyanurotriamide; Cyanurotriamine; Cyanurtriamide; Cymel; DG 002 (amine); Hicophor PR; Isomelamine; Mark ZS 27; Pluragard; Pluragard C 133; S-Triazinetriamine; Spinflam ML 94M; Sym-triaminotriazine; Teoharn; Theoharn; Triaminotriazine; Virset 656-4; Yukamelamine

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pesticide; Amine; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205142D          

 12 12  0  0  0  0            999 V2000
    2.8988    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3521

> <DATABASE_NAME>
t3db

> <SMILES>
CC1OC(C)OC(C)OC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3

> <INCHI_KEY>
InChIKey=GKKDCARASOJPNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.763440260650203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
176.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6,8-tetramethyl-1,3,5,7-tetraoxocane

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1706332706666662

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MASS>
176.2102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.906705083357265

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
42.781200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3521

> <NAME>
Metaldehyde

> <CAS>
108-62-3

> <SYNONYMS>
2,4,6,8-Tetramethyl-1,3,5,7-tetraoxacyclooctane; 2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane; Acetaldehyde tetramer; Agrimort; Ariotox; Cekumeta; Corry's slug death; Halizan; Helarion; Lumacrusk5; Metacetaldehyde; Metaldehyd; Metaldeide; Puzomor; r-2,c-4,c-6,c-8-Tetramethyl-1,3,5,7-tetroxocane; Slug-tox; Snail-kil; Suprasnail

> <TYPES>
Organic Compound; Pesticide; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414382D          

  9  8  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3522

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=N)NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)

> <INCHI_KEY>
InChIKey=XZWYZXLIPXDOLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.420156717908416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
129.101445377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-carbamimidamido-N,N-dimethylmethanimidamide

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-0.9184292649999999

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
129.1636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.325150598123228

> <JCHEM_POLAR_SURFACE_AREA>
88.99

> <JCHEM_REFRACTIVITY>
56.642700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metformin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3522

> <NAME>
1,1-Dimethylbiguanide

> <CAS>
657-24-9

> <SYNONYMS>
1,1-Dimethyl biguanide; Apo-Metformin; Diabefagos; Diabex; Diaformin; Dianben; Dimethylbiguanid; Dimethylbiguanide; DMBG; Fortamet; Gen-Metformin; Glucophage; Glucophage XR; Glumetza; Haurymellin; Meguan; Metformin; Metformina; Metformine; Metformine pamoate; Metforminum; Metiguanide; Mylan-Metformin; N,N-Dimethylbiguanide; N,N-Dimethylimidodicarbonimidic diamide; N1,N1-Dimethylbiguanide; Novo-Metformin; Nu-Metformin; Obimet; PMS-Metformin; Ran-Metformin; Ratio-Metformin; Riomet; Sandoz Metformin; Teva-Metformin

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Hypoglycemic Agent; Metabolite; Synthetic Compound; Antidiabetic Agent

$$$$

  Mrv0541 02241205142D          

 14 13  0  0  0  0            999 V2000
    0.1204   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3523

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(OO)OOC(C)(CC)OO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=WFUGQJXVXHBTEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69302927445482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
210.110338308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroperoxybutan-2-yl)peroxy]butane-2-peroxol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.2763251213333326

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
210.2249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.876627753490773

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.274559267769853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.296637256174058

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
47.6636

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl ethyl ketone peroxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3523

> <NAME>
Methyl ethyl ketone peroxide

> <CAS>
1338-23-4

> <SYNONYMS>
2-Butanone peroxide; 2-Butanone peroxide (Luperox(R) DDM-9) solution; 2-Butanone peroxide (Luperox(R) Delta X-9) solution; 2-Butanone peroxide (Luperox(R) DHD-9) solution; 2-Butanone peroxide solution; 2-Butanone, peroxide; Butanox LPT; Butanox M 105; Butanox M 50; Chaloxyd MEKP HA 1; Chaloxyd MEKP-HA 1; Chaloxyd MEKP-LA 1; dioxydibutane-2,2-diyl dihydroperoxide; Esperfoam FR; Ethyl methyl ketone peroxide; HI-Point 180; HI-Point 90; HI-Point PD-1; Kayamek a; Kayamek m; Ketonox; Lucidol DDM 9; Lupersol DDA 30; Lupersol DDM; Lupersol del; Lupersol DNF; Lupersol DSW; Mek peroxide; MEKP; Mekpo; Mepox; Methyl ethyl ketone hydroperoxide; Methyl ethyl ketone peroxide; Methyl ethyl ketone peroxide solution; Methylethylketonhydroperoxide; Permek g; Permek n; Quickset extra; Quickset super; RCRA waste no. U160; RCRA waste number U160; Sprayset mekp; Superox 46-710; Thermacure; Trigonox M 50

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Explosive Agent; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414372D          

 24 26  0  0  0  0            999 V2000
   -3.2426    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3524

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=C(C)C(OC)=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

> <INCHI_KEY>
InChIKey=SUBDBMMJDZJVOS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42963932677009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
345.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
345.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.28847920995732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294157685436993

> <JCHEM_PKA_STRONGEST_BASIC>
4.772761279525659

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.6623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omeprazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3524

> <NAME>
Omeprazole

> <CAS>
73590-58-6

> <SYNONYMS>
( -)-Omeprazole; (-)-Omeprazole; (S)-(-)-Omeprazole; (S)-Omeprazole; 2,3,5-Trimethylpyridine/Omeprazole; Antra; Antra MUPS; Audazol; Aulcer; Belmazol; Ceprandal; Danlox; Demeprazol; Desec; Dizprazol; Dudencer; Elgam; Emeproton; Epirazole; Erbolin; Esomeprazole; Esomperazole; Exter; Gasec; Gastrimut; Gastroloc; Gibancer; Indurgan; Inhibitron; Inhipump; Lensor; Logastric; Lomac; Losec; Mepral; Miol; Miracid; Mopral; Morecon; Nexiam; Nexium; Nexium IV; Nilsec; Nopramin; Nuclosina; Ocid; Olexin; Omapren; Omebeta 20; Omed; Omegast; OMEP; Omepradex; Omepral; Omeprazol; Omeprazole Pellets; Omeprazolum; Omeprazon; Omeprol; Omesek; Omez; Omezol; Omezolan; Omid; Omisec; Omizac; OMP; Ompanyt; OMZ; Ortanol; Osiren; Ozoken; Paprazol; Parizac; Pepticum; Pepticus; Peptilcer; Prazentol; Prazidec; Prazolit; Prestwick_808; Prilosec; Prilosec OTC; Procelac; Proclor; Prysma; Ramezol; Regulacid; Result; Sanamidol; Secrepina; Tedec Ulceral; Ulceral; Ulcesep; Ulcometion; Ulcozol; Ulcsep; Ulsen; Ultop; Ulzol; Victrix; Zefxon; Zegerid; Zepral; Zimor; Zoltum

> <TYPES>
Organic Compound; Ether; Drug; Food Toxin; Enzyme Inhibitor; Anti-Ulcer Agent; Metabolite; Proton Pump Inhibitor; Synthetic Compound

$$$$

  Mrv0541 02241205142D          

 31 34  0  0  0  0            999 V2000
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3532

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3

> <INCHI_KEY>
InChIKey=OBSYBRPAKCASQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.23430430930612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
432.178417872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.389013855999999

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
432.4636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.451682896728908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1902049882620873

> <JCHEM_POLAR_SURFACE_AREA>
109.11000000000001

> <JCHEM_REFRACTIVITY>
105.99539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-octahydro-1H-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3532

> <NAME>
Salvinorin A

> <CAS>
83729-01-5

> <SYNONYMS>
Diviner's sage; Divinorin a; Herbal ecstasy; Mexican mint; Salvinorin; Salvinorin a; Ska maria pastora

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09051415012D          

 32 34  0  0  0  0            999 V2000
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26 19  1  0  0  0  0
 27  9  1  0  0  0  0
 27 18  2  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  4  0  0  0
 29 20  2  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 32 14  1  0  0  0  0
 32 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3533

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC=C(NC(O)=NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)

> <INCHI_KEY>
InChIKey=MLDQJTXFUGDVEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12665651785447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
464.08630272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16ClF3N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]-C-hydroxycarbonimidoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.9583962823442986

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
464.825

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.954697275327636

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.202211449209693

> <JCHEM_PKA_STRONGEST_BASIC>
15.041024460709286

> <JCHEM_POLAR_SURFACE_AREA>
95.84

> <JCHEM_REFRACTIVITY>
115.27340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorafenib

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3533

> <NAME>
Sorafenib

> <CAS>
284461-73-0

> <SYNONYMS>
4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide; N-(4-Chloro-3-(trifluoromethyl)phenyl)-n'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea; Nexavar; Sorafenib tosylate; Sorafenibum

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Ether; Amide; Ester; Drug; Antineoplastic Agent; Metabolite; Anticancer Agent; Protein Kinase Inhibitor; Synthetic Compound

$$$$

  Mrv0541 09101416202D          

 69 73  0  0  1  0            999 V2000
    4.9058   -4.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712   -3.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512   -3.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0685   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544   -0.4483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6810   -3.1339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9488   -1.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7128   -2.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7072   -3.2053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5161    0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865   -2.1187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5294   -3.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1586   -0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1004   -1.5381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1530   -1.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9226   -1.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9114   -3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046   -1.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8203   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364   -0.8116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9432   -2.4787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6860    1.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4824   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    0.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -1.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3101   -0.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -4.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842   -0.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0948   -2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -2.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7184   -1.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -2.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683    0.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8851   -3.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   -1.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   -2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -4.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963   -1.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -2.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143   -0.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   -0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5087   -1.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8907   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 25  2  1  6  0  0  0
 25 21  1  0  0  0  0
 26  3  1  1  0  0  0
 26 20  1  0  0  0  0
 27  4  1  6  0  0  0
 28  5  1  1  0  0  0
 29  6  1  1  0  0  0
 30 16  1  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 31 30  1  0  0  0  0
 32 20  1  0  0  0  0
 33 12  1  6  0  0  0
 34 25  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 32  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 29  1  0  0  0  0
 40 36  1  0  0  0  0
 42  7  1  6  0  0  0
 42 21  1  0  0  0  0
 42 38  1  0  0  0  0
 43  8  1  1  0  0  0
 43 33  1  0  0  0  0
 43 37  1  0  0  0  0
 44 17  2  0  0  0  0
 44 22  1  0  0  0  0
 45 24  2  0  0  0  0
 45 31  1  0  0  0  0
 46  9  1  0  0  0  0
 46 10  1  0  0  0  0
 32 46  1  1  0  0  0
 47 18  1  0  0  0  0
 47 23  1  0  0  0  0
 47 24  1  0  0  0  0
 48 19  1  0  0  0  0
 48 37  1  0  0  0  0
 48 41  1  0  0  0  0
 49 34  2  0  0  0  0
 50 35  2  0  0  0  0
 36 51  1  6  0  0  0
 52 39  2  0  0  0  0
 53 41  2  0  0  0  0
 54 11  1  0  0  0  0
 42 54  1  1  0  0  0
 55 26  1  0  0  0  0
 55 40  1  0  0  0  0
 56 33  1  0  0  0  0
 56 39  1  0  0  0  0
 38 57  1  6  0  0  0
 40 57  1  6  0  0  0
 58 41  1  0  0  0  0
 58 43  1  0  0  0  0
 25 59  1  1  0  0  0
 26 60  1  6  0  0  0
 27 61  1  1  0  0  0
 28 62  1  6  0  0  0
 29 63  1  6  0  0  0
 32 64  1  6  0  0  0
 33 65  1  6  0  0  0
 36 66  1  1  0  0  0
 37 67  1  1  0  0  0
 38 68  1  1  0  0  0
 40 69  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3536

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12N(CCCCN3C=NC(=C3)C3=CN=CC=C3)C(=O)O[C@@]1(C)[C@]([H])(CC)OC(=O)[C@]([H])(C)C(=O)[C@]([H])(C)[C@@]([H])(O[C@]1([H])O[C@]([H])(C)C[C@]([H])(N(C)C)[C@@]1([H])O)[C@@](C)(C[C@@]([H])(C)C(=O)[C@]2([H])C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38-,40+,42-,43+/m1/s1

> <INCHI_KEY>
InChIKey=LJVAJPDWBABPEJ-RMNISARHSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
88.59395410506411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
811.473143325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H65N5O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.496319982346291

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
812.0037

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.831949828028968

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.667807169399907

> <JCHEM_PKA_STRONGEST_BASIC>
7.681328917138296

> <JCHEM_POLAR_SURFACE_AREA>
171.84999999999997

> <JCHEM_REFRACTIVITY>
214.6835

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telithromycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3536

> <NAME>
Telithromycin

> <CAS>
191114-48-4

> <SYNONYMS>
Ketek

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Anti-Bacterial Agent; Metabolite; Ketolide; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0318

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3

> <INCHI_KEY>
InChIKey=JWOWJQPAYGEFFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.190806926286019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
135.986936327

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9AsO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(dimethylarsoryl)methane

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.4768999999999996

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MASS>
136.0246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539199988535105

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
18.7832

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylarsine oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0318

> <NAME>
Trimethylarsine oxide

> <CAS>
4964-14-1

> <SYNONYMS>
(CH3)3As=O; Trimethylarsane oxide; Trimethylarsorane oxide

> <TYPES>
Arsenic Compound; Organic Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10011417582D          

 28 31  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 19  1  0  0  0  0
 25 18  2  0  0  0  0
 26  1  1  0  0  0  0
 26 15  1  0  0  0  0
 27  2  1  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3537

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C=C2C(=N)NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)

> <INCHI_KEY>
InChIKey=VCKUSRYTPJJLNI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.65463260027686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
387.190654313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-imine

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.36271220966666606

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
387.4329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.939790222073427

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.209241836059931

> <JCHEM_PKA_STRONGEST_BASIC>
8.48330413861425

> <JCHEM_POLAR_SURFACE_AREA>
99.48000000000002

> <JCHEM_REFRACTIVITY>
115.7174

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terazosin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3537

> <NAME>
Terazosin

> <CAS>
70024-40-7

> <SYNONYMS>
1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine; Blavin; Flumarc; Fosfomic; Heitrin; Hytrin; Hytrinex; Itrin; Terazosin; Terazosina; Terazosine; Terazosinum; Urodie; Vicard; Zayasel

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Antineoplastic Agent; Adrenergic alpha-Antagonist; Platelet Aggregation Inhibitor; Synthetic Compound; Adrenergic alpha-1 Receptor Antagonist

$$$$

  Mrv0541 09051415592D          

 19 21  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3539

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC(=O)C(CC1)N1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)

> <INCHI_KEY>
InChIKey=UEJJHQNACJXSKW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.221087703161913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
258.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.3832081603333335

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
258.2295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.795041162301243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.769135981930139

> <JCHEM_POLAR_SURFACE_AREA>
87.03999999999999

> <JCHEM_REFRACTIVITY>
64.6465

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thalidomide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3539

> <NAME>
Thalidomide

> <CAS>
50-35-1

> <SYNONYMS>
(+-)-N-(2,6-dioxo-3-Piperidyl)phthalimide; (+-)-Thalidomide; (±)-N-(2,6-dioxo-3-piperidyl)phthalimide; (±)-thalidomide; 1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline; 2,6-dioxo-3-phthalimidopiperidine; 3-Phthalimidoglutarimide; alpha-(N-Phthalimido)glutarimide; alpha-N-Phthalylglutaramide; alpha-Phthalimidoglutarimide; Contergan; Distaval; K-17; N-(2,6-dioxo-3-piperidyl)phthalimide; N-Phthalimidoglutamic acid imide; N-Phthaloylglutamimide; N-Phthalyl-glutaminsaeure-imid; N-Phthalylglutamic acid imide; Pro-ban M; Sedalis; Softenon; Talidomida; Talimol; Thaled; Thalidomidum; Thalidomine USP26; Thalomid; α-(N-phthalimido)glutarimide; α-N-phthalylglutaramide; α-phthalimidoglutarimide

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Leprostatic Agent; Immunosuppressive Agent; Metabolite; Angiogenesis Inhibitor; Teratogen; Synthetic Compound

$$$$

  Mrv0541 09101416202D          

 24 25  0  0  1  0            999 V2000
    0.5573   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -4.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   -4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -6.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2933   -5.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -5.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8031   -6.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -6.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581   -7.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808   -4.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -6.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -6.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9876   -5.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523   -4.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -4.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586   -5.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152   -6.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -5.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
  8 14  1  6  0  0  0
 15 13  2  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  3  1  0  0  0  0
 22  6  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
  8 24  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3542

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(C(C)C)C(=O)OCCOCN1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7174866978059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
324.154603158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.453305658086822

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
324.3357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.058872796758046

> <JCHEM_PKA_STRONGEST_BASIC>
7.494759634710695

> <JCHEM_POLAR_SURFACE_AREA>
147.84

> <JCHEM_REFRACTIVITY>
91.64859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valaciclovir

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3542

> <NAME>
Valaciclovir

> <CAS>
124832-26-4

> <SYNONYMS>
Bagovir; Cycloval; L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine; L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester; Mitanga; Ovalac; Pervioral; Revira; Vacyless; Vadiral; Valaciclovirum; Valacyclover Hydrochloric; Valacyclovir; Valdacir; Valotix; Valtrex; Valvir; Valztrex; Viramixal; Viropel; Vociflon; Zelitrex; Zelivire

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Antiviral Agent; Metabolite; Prodrug; Synthetic Compound

$$$$

  Mrv0541 09051414362D          

 33 34  0  0  0  0            999 V2000
   -0.5230    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  2  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 19  3  0  0  0  0
 29  3  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30  4  1  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  0  0  0  0
 31 24  1  0  0  0  0
 32  6  1  0  0  0  0
 32 25  1  0  0  0  0
 33  7  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3544

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

> <INCHI_KEY>
InChIKey=SGTNSNPWRIOYBX-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.66403412335922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
454.283157714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H38N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.043185821000002

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
454.6016

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.67844357225492

> <JCHEM_POLAR_SURFACE_AREA>
63.95000000000002

> <JCHEM_REFRACTIVITY>
132.64789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
veraβ

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3544

> <NAME>
Verapamil

> <CAS>
52-53-9

> <SYNONYMS>
Akilen; Anpec; Apo-Verap; Arpamyl LP; Berkatens; Bosoptin; Calan; Calan SR; Calaptin; Calaptin 240 SR; Calcan; Cardiabeltin; Cardiagutt; Cardibeltin; Cardioprotect; Caveril; Civicor; Civicor Retard; Coraver; Cordilox; Cordilox SR; Corpamil; Covera-Hs; CP-16533-1; CP-165331; D-365; delta-365; Dignover; Dilacoran; Dilacoran HTA; Durasoptin; Elthon; Falicard; Finoptin; Flamon; Geangin; Harteze; Hexasoptin; Hexasoptin Retard; Hormitol; Ikacor; Ikapress; Inselon; Iproveratril; Isoptin; Isoptin Retard; Isoptin SR; Isoptine; Isoptino; Isotopin; Izoptin; Jenapamil; Lekoptin; Lodixal; Magotiron; Manidon; Manidon Retard; Novapamyl LP; Novo-Veramil; Nu-Verap; Ormil; Praecicor; Quasar; Rapam; Robatelan; Securon; Tarka; Univer; Univex; Vasolan; Vasomil; Vasopten; Vera-Sanorania; Verabeta; Veracaps SR; Veracor; Verahexal; Veraloc; Veramex; Veramil; Verapamil Acis; Verapamil AL; Verapamil Atid; Verapamil Basics; Verapamil Ebewe; Verapamil HCl; Verapamil Henning; Verapamil Injection; Verapamil MSD; Verapamil NM; Verapamil NM Pharma; Verapamil Nordic; Verapamil PB; Verapamil Riker; Verapamil SR; Verapamil Verla; Verapamil-AbZ; Verapamilo; Verapamilum; Verapin; Verapress 240 SR; Verasal; Verasifar; Veratensin; Verdilac; Verelan; Verelan PM; Verelan SR; Verisop; Vermin; Vermine; Verogalid; Verogalid ER; Veroptinstada; Verpamil; Vertab; Vetrimil; Vortac; Zolvera

> <TYPES>
Organic Compound; Amine; Cyanide Compound; Nitrile; Ether; Drug; Food Toxin; Anti-Arrhythmia Agent; Calcium Channel Blocker; Vasodilator Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204562D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0319

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Pb]OCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.C2H3O2.Pb/c1-2(3)4;3-1-2-4;/h1H3,(H,3,4);1H,2H2;/q;-1;+2/p-1

> <INCHI_KEY>
InChIKey=FOTVYAJHHREIKV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.434550546760079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.00324453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O4Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-oxoethoxy)plumbyl acetate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.7050000000000001

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
325.3

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.615061577157618

> <JCHEM_PKA_STRONGEST_BASIC>
-4.611621637830342

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.922200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-oxoethoxy)plumbyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0319

> <NAME>
Lead acetate

> <CAS>
301-04-2

> <SYNONYMS>
Acetic acid lead(2+) salt; Dibasic lead acetate; Lead acetate (acn); Lead acetate (anhydrous); Lead acetate (Pb(Ac)2); Lead acetate (Pb(O2C2H3)2); Lead acetate (Pb(OAc)2); Lead acetate, hydrate; Lead acetic acid; Lead di(acetate); Lead diacetate; Lead dibasic acetate; Lead(2+) acetate; Lead(2+) diacetate; Lead(II) acetate; Neutral lead acetate; Normal lead acetate; Plumbous acetate; Salt of saturn; Sugar of lead

> <TYPES>
Lead Compound; Organic Compound; Aldehyde; Organometallic; Pollutant; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205142D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D3557

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)OCl

> <INCHI_IDENTIFIER>
InChI=1S/ClNO3/c1-5-2(3)4

> <INCHI_KEY>
InChIKey=XYLGPCWDPLOBGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.590578820233912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
96.956670578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
ClNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro nitrate

> <JCHEM_LOGP>
0.9449130049999999

> <JCHEM_MASS>
97.458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656201712102303

> <JCHEM_POLAR_SURFACE_AREA>
55.05

> <JCHEM_REFRACTIVITY>
15.394900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chlorine nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3557

> <NAME>
Chlorine nitrate

> <CAS>
14545-72-3

> <SYNONYMS>
Chlorine nitric acid; Nitryl hypochlorite

> <TYPES>
Inorganic Compound; Non-Metal; Nitrite; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205412D          

 24 27  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_ID>
T3D3558

> <DATABASE_NAME>
t3db

> <SMILES>
[N-](C1=NN(C=[N+]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H

> <INCHI_KEY>
InChIKey=CWGBFIRHYJNILV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99923775412606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
312.137496532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diphenyl-3-(phenylazanidyl)-1H-1,2,4λ⁵-triazol-4-ylium

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
2.4955744618615885

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
312.3678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2216426642613794

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14498405458868

> <JCHEM_POLAR_SURFACE_AREA>
30.93

> <JCHEM_REFRACTIVITY>
103.72280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-diphenyl-3-(phenylazanidyl)-1,2,4λ⁵-triazol-4-ylium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3558

> <NAME>
Cellulose nitrate

> <CAS>
9004-70-0

> <SYNONYMS>
CELLOIDIN; Cellulose nitric acid

> <TYPES>
Inorganic Compound; Organic Compound; Explosive Agent; Nitrate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205402D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  4   1  -1   2   1   4   1   5  -1
M  END
> <DATABASE_ID>
T3D3559

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/N2O4/c3-1(4)2(5)6

> <INCHI_KEY>
InChIKey=WFPZPJSADLPSON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
4.847919177733814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
91.985806498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dinitrogen tetroxide

> <JCHEM_LOGP>
3.335472773333333

> <JCHEM_MASS>
92.011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
12.780000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dinitrogen tetroxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3559

> <NAME>
Dinitrogen tetroxide

> <CAS>
10544-72-6

> <SYNONYMS>
Dinitrogen tetraoxide; Distickstofftetroxid; Nitrogen tetraoxide; Nitrogen tetroxide; O2NNO2; [N(NO2)O2]

> <TYPES>
Inorganic Compound; Non-Metal; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205142D          

  8  6  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6536   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <DATABASE_ID>
T3D3561

> <DATABASE_NAME>
t3db

> <SMILES>
NC(N)=N.O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3.HNO3/c2*2-1(3)4/h(H5,2,3,4);(H,2,3,4)

> <INCHI_KEY>
InChIKey=CNUNWZZSUJPAHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.570050199420998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
122.043990078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH6N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
guanidine; nitric acid

> <JCHEM_LOGP>
-1.236839015

> <JCHEM_MASS>
122.0833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.547900248166645

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
25.858800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
guanidine; nitric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3561

> <NAME>
Guanidine nitrate

> <CAS>
506-93-4

> <SYNONYMS>
Guanidine mononitrate; Guanidine nitrate (1:1); Guanidine nitric acid

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Nitrate; Amide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10011417302D          

 15 15  0  0  0  0            999 V2000
    0.4125   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  6  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3577

> <DATABASE_NAME>
t3db

> <SMILES>
C[C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/s2

> <INCHI_KEY>
InChIKey=CJCSPKMFHVPWAR-UEQNJFAPNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.74026083819364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
211.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3594803166154474

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
211.2145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136101334364048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286926215142575

> <JCHEM_PKA_STRONGEST_BASIC>
9.847735184725035

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
53.791399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopa

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3577

> <NAME>
Methyldopa

> <CAS>
555-30-6

> <SYNONYMS>
(S)-(-)-alpha-Methyldopa; 3-Hydroxy-alpha-methyl-L-tyrosine; Aldomet; Aldometil; Aldomin; Alpha medopa; alpha-Methyl dopa; alpha-methyl-L-dopa; Alphamethyldopa; AMD; Dopamet; Hypolag; L-alpha-Methyldopa; L-Methyl Dopa; Medomet; Medopren; Novomedopa; Nu-Medopa

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Sympatholytic; Antihypertensive Agent; Metabolite; Synthetic Compound; Adrenergic alpha-2 Receptor Agonist

$$$$

  Mrv0541 02241205142D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
T3D3579

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

> <INCHI_KEY>
InChIKey=IQUPABOKLQSFBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.07571428760675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
139.026943031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitrophenol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.6096646836666664

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
139.1088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.427523216783571

> <JCHEM_PKA_STRONGEST_BASIC>
-6.686145017288433

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
35.3636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-nitrophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3579

> <NAME>
2-Nitrophenol

> <CAS>
88-75-5

> <SYNONYMS>
2-(hydroxy(oxido)amino)phenol; 2-Hydroxynitrobenzene; 2-nitrophenol  ammonium salt; O-hydroxynitrobenzene; O-nitrofenol; O-nitrophenol; O-Nitrophenol; O-nitrophenol (molten); Ortho-nitrophenol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Nitrite; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204212D          

  7  6  0  0  0  0            999 V2000
    2.8875   -2.1434    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
M  CHG  4   1  -1   2   1   6   1   7  -1
M  END
> <DATABASE_ID>
T3D0321

> <DATABASE_NAME>
t3db

> <SMILES>
[N-]=[N+]=N[Pb]N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/2N3.Pb/c2*1-3-2;/q2*-1;+2

> <INCHI_KEY>
InChIKey=ISEQAARZRCDNJH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.028800354108732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
291.99507988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
N6Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diazidoplumbane

> <JCHEM_LOGP>
1.4744000000000002

> <JCHEM_MASS>
291.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.827015315026919

> <JCHEM_PKA_STRONGEST_BASIC>
-9.078289746813926

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
21.742600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diazidoplumbane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0321

> <NAME>
Lead azide

> <CAS>
13424-46-9

> <SYNONYMS>
Lead azide (P6N6); Lead azide (Pb(N3)2); Lead diazide; Lead(2+) azide

> <TYPES>
Inorganic Compound; Lead Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205142D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.1429    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.5716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
T3D3580

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[O-]C(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1

> <INCHI_KEY>
InChIKey=JGFYQVQAXANWJU-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.038548853108615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
99.993652188

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2FNaO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-fluoroacetate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.14950198633333325

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
100.0243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.128982033101654

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.4909

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium fluoroacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3580

> <NAME>
Sodium fluoroacetate

> <CAS>
62-74-8

> <SYNONYMS>
Fluoroacetic acid sodium salt; Natriumfluoracetat; Sodium fluoroacetic acid; Sodium monofluoroacetate

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Synthetic Compound

$$$$

  Mrv0541 09101416202D          

 26 29  0  0  1  0            999 V2000
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 14 20  1  1  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23 20  1  0  0  0  0
 24 20  2  0  0  0  0
 14 25  1  6  0  0  0
 18 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3582

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

> <INCHI_KEY>
InChIKey=VAYOSLLFUXYJDT-RDTXWAMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00253686761869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
323.199762437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.2815149479999994

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
323.432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.018362935901628

> <JCHEM_PKA_STRONGEST_BASIC>
7.977009732366193

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
98.73469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lysergic acid diethylamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3582

> <NAME>
Lysergic Acid Diethylamide

> <CAS>
50-37-3

> <SYNONYMS>
(+)-LSD; (+)-lysergic acid diethylamide; 9,10-Didehydro-N,N-diethyl-6-methylergoline-8b-carboxamide; D-LSD; D-LSD-25; D-lysergic acid dethylamide; D-lysergic acid diethylamide; D-lysergic acid n,n-diethylamide; Delysid; Dextrolysergic acid diethylamide; Diethylamid kyseliny lysergove; LSD; LSD-25; Lysergamid; Lysergamide; Lysergate diethylamide; Lysergaure diethylamid; Lysergic acid amide; Lysergic acid diethylamide; Lysergic acid diethylamide-25; Lysergide; Lysergidum; n,n-diethyl-(+)-lysergamide; N,N-Diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide; N,n-diethyl-d-lysergamide; N,n-diethyllysergamide

> <TYPES>
Organic Compound; Amine; Amide; Drug; Hypnotic and Sedative; Serotonin Antagonist; Hallucinogen; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 02241205402D          

 62 66  0  0  0  0            999 V2000
    1.1029   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    0.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    2.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    3.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615    3.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    3.5836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0022   -0.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    3.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    4.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    4.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107    5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    5.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    6.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    4.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    3.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355    3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    2.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    0.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 13 62  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3588

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)CC)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N10O12S/c1-5-17(3)31-36(58)42-13-29(53)43-26-16-62(61)38-22(21-8-7-19(50)9-23(21)46-38)11-24(33(55)41-14-30(54)47-31)44-37(59)32(18(4)6-2)48-35(57)27-10-20(51)15-49(27)39(60)25(12-28(40)52)45-34(26)56/h7-9,17-18,20,24-27,31-32,46,50-51H,5-6,10-16H2,1-4H3,(H2,40,52)(H,41,55)(H,42,58)(H,43,53)(H,44,59)(H,45,56)(H,47,54)(H,48,57)

> <INCHI_KEY>
InChIKey=QQLVIKWYAVVKKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
88.07029780740064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
886.364337932

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H54N10O12S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13,34-bis(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-5.191254243999999

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
886.971

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.122531826337312

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.385735943676053

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
340.41999999999996

> <JCHEM_REFRACTIVITY>
218.11550000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amanullin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3588

> <NAME>
Amanullin

> <CAS>
21803-57-6

> <SYNONYMS>
3-Isoleucine-alpha-amanitin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205402D          

 62 66  0  0  0  0            999 V2000
    1.1029   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    0.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    2.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    2.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0022   -0.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    3.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    4.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    4.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107    5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    5.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    6.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0137    4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    4.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    3.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355    3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2533    2.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340    2.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1198    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6536    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    0.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    0.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 13 62  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3589

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)CC)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N9O13S/c1-5-17(3)31-36(58)41-13-28(51)42-26-16-62(61)38-22(21-8-7-19(49)9-23(21)45-38)11-24(33(55)40-14-29(52)46-31)43-37(59)32(18(4)6-2)47-35(57)27-10-20(50)15-48(27)39(60)25(12-30(53)54)44-34(26)56/h7-9,17-18,20,24-27,31-32,45,49-50H,5-6,10-16H2,1-4H3,(H,40,55)(H,41,58)(H,42,51)(H,43,59)(H,44,56)(H,46,52)(H,47,57)(H,53,54)

> <INCHI_KEY>
InChIKey=HFENEIQMWRYNGK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.72003616402505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
887.348353517

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H53N9O13S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13,34-bis(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-4.3843116303333325

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
887.956

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.39884089832072

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.646986074183188

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
334.62999999999994

> <JCHEM_REFRACTIVITY>
216.29330000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amanullinic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3589

> <NAME>
Amanullinic acid

> <CAS>
54532-45-5

> <SYNONYMS>
1-L-Aspartic acid-3-isoleucine-alpha-amanitin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205402D          

 63 67  0  0  0  0            999 V2000
    1.9454   -2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3590

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N10O13S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-63(62)38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)

> <INCHI_KEY>
InChIKey=BOHCOUQZNDPURZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
88.63216918718607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
902.359252554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H54N10O13S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[34-(butan-2-yl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-7.357714419

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
902.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.395453918199605

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.004597187396145

> <JCHEM_POLAR_SURFACE_AREA>
360.65

> <JCHEM_REFRACTIVITY>
219.32600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amaninamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3590

> <NAME>
Amaninamide

> <CAS>
58311-65-2

> <SYNONYMS>
4-(2-mercapto-L-tryptophan)-alpha-amanitin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205402D          

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 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 13 63  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3591

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(O)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)

> <INCHI_KEY>
InChIKey=OFILNAORONITPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.48894329315296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
903.343268139

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H53N9O14S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[34-(butan-2-yl)-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-5.807427160333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
903.955

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.392466707055117

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6469860606765017

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
354.85999999999996

> <JCHEM_REFRACTIVITY>
217.94100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amanin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3591

> <NAME>
Amanin

> <CAS>
21150-21-0

> <SYNONYMS>
1-L-aspartic acid-4-(2-mercapto-L-tryptophan)-alpha-amanitin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205402D          

 61 65  0  0  0  0            999 V2000
    1.9509   -2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    2.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    2.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    3.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    3.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    3.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    3.6382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    4.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832    3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    2.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    2.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7408    0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -0.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    3.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    4.5371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    4.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    5.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    6.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    4.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6683    4.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354    3.4180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    2.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054    2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    2.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    2.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 13 61  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3592

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)

> <INCHI_KEY>
InChIKey=CTYHFRWAIRSHQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
86.75416948790094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
870.36942331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H54N10O11S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13,34-bis(butan-2-yl)-22-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-4.0435566309999995

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
870.971

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.142217077873237

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391168159755937

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
320.18999999999994

> <JCHEM_REFRACTIVITY>
216.79760000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proamanullin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3592

> <NAME>
Proamanullin

> <CAS>
54532-46-6

> <SYNONYMS>
2-L-Proline-3-isoleucine-alpha-amanitin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051417092D          

 20 21  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  2  1  0  0  0  0
  7  3  1  6  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
  5 19  1  6  0  0  0
  7 20  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3597

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(C)OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1

> <INCHI_KEY>
InChIKey=CQIUKKVOEOPUDV-IYSWYEEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.0128857458919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-carboxylic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8089523660000004

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
250.2473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.526015812136112

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5532335821632577

> <JCHEM_PKA_STRONGEST_BASIC>
-4.787666790800133

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
65.2535

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antimycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3597

> <NAME>
Citrinin

> <CAS>
518-75-2

> <SYNONYMS>
(3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid; (3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid; (3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid; Antimycin; Citriain

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08251413482D          

 16 17  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0027

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H

> <INCHI_KEY>
InChIKey=UTMWFJSRHLYRPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
27.187968622838895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-5-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',5,5'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0027

> <NAME>
Aroclor 1248

> <CAS>
12672-29-6

> <SYNONYMS>
3,3',5, 5'-Tetrachlorodiphenyl; 3,3',5,5'-Tetrachloro-1,1'-Biphenyl; 3,3',5,5'-Tetrachloro-Biphenyl; 3,3',5,5'-Tetrachlorodiphenyl; 3,5,3',5'-Tetrachlorobiphenyl; Kanechlor 400; Kaneclor 400

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414482D          

 23 27  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3598

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=OQIQSTLJSLGHID-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.190432749742165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
312.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.5843809030000005

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
312.2736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.787312891010785

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4404302662976205

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
78.5851

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3598

> <NAME>
Aflatoxin B1

> <CAS>
1162-65-8

> <SYNONYMS>
AFB1; AFBI; Aflatoxin b1

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205442D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3599

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

> <INCHI_KEY>
InChIKey=CDAWCLOXVUBKRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.154721464069144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
109.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminophenol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.02

> <JCHEM_MASS>
109.1259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.349432320471696

> <JCHEM_PKA_STRONGEST_BASIC>
4.517244574079329

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3599

> <NAME>
2-Aminophenol

> <CAS>
95-55-6

> <SYNONYMS>
1-Amino-2-hydroxybenzene; 1-Hydroxy-2-aminobenzene; 2-Amino-1-hydroxybenzene; 2-Amino-phenole; 2-Aminobenzenol; 2-AMINOPHENOL; 2-Hydroxyanaline; 2-Hydroxyaniline; Benzofur GG; Fouramine op; Nako Yellow 3GA; Nako yellow ga; O-aminophenol; O-hydroxyaniline; O-hydroxyphenylamine; Orsin; Ortho-aminophenol; Paradone olive green b; Pelagol 3GA; Pelagol grey GG; Questiomycin b

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414342D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3600

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

> <INCHI_KEY>
InChIKey=PLIKAWJENQZMHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.229527450154764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
109.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminophenol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.04

> <JCHEM_MASS>
109.1259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.399947855076482

> <JCHEM_PKA_STRONGEST_BASIC>
5.427758069827587

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3600

> <NAME>
4-Aminophenol

> <CAS>
123-30-8

> <SYNONYMS>
1-Amino-4-hydroxybenzene; 4-Amino-1-hydroxybenzene; 4-Aminobenzenol; 4-Hydroxyaniline; Activol; Aminophenol; Energol; Fouramine P; p-Aminophenol; p-Hydroxyaniline; p-Hydroxyphenylamine; Paramidophenol; Paranol

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400472D          

 50 49  0  0  0  0            999 V2000
   13.9658   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
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 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
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 31 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 27  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 21  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 29  2  0  0  0  0
 42 29  1  0  0  0  0
 43 30  2  0  0  0  0
 44 31  2  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 27  1  0  0  0  0
 49 30  1  0  0  0  0
 50 31  1  0  0  0  0
 50 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3603

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)

> <INCHI_KEY>
InChIKey=UVBUBMSSQKOIBE-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.03575912850974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
721.388470223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H59NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.6671502494362558

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
721.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7459232407188074

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1587784885240153

> <JCHEM_PKA_STRONGEST_BASIC>
9.52972988204901

> <JCHEM_POLAR_SURFACE_AREA>
288.51

> <JCHEM_REFRACTIVITY>
175.70570000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumonisin B1

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3603

> <NAME>
Fumonisin B1

> <CAS>
116355-83-0

> <SYNONYMS>
Fumonisin b1; Fungal metabolite from fusarium monliforme; Macrofusin; Macrofusine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205442D          

 21 24  0  0  0  0            999 V2000
   -1.0581    0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    0.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.2822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    0.3954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3604

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3

> <INCHI_KEY>
InChIKey=FIVPIPIDMRVLAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.610454522779566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.0¹,⁹.0³,⁸]pentadeca-3,5-diene-10,14-dione

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.01846358199999959

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
326.391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.409874121191255

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.807188660513216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1815361930940034

> <JCHEM_POLAR_SURFACE_AREA>
81.08000000000001

> <JCHEM_REFRACTIVITY>
81.6876

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gliotoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3604

> <NAME>
Gliotoxin

> <CAS>
67-99-2

> <SYNONYMS>
2,3,5a,6-Tetrahydro-6-hydroxy-3(hyroxymethyl)-2-methyl-10H-3a,10a-epidithio-pyrazinol[1,2alpha]indole-1,4-dione; 6-Hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione; 7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-9,12-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,13-dione; Aspergillin; Gliotoxins; Glitoxin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205462D          

 74 75  0  0  0  0            999 V2000
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  -14.7930   10.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0156   12.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3771   11.1202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7248   11.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1432    9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3796    9.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2546   10.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2795    8.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6699    7.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0431    8.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 35 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3609

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+

> <INCHI_KEY>
InChIKey=JIGDOBKZMULDHS-STFJVFQPSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
109.4874475145627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
1037.565814929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H75N13O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-4.998216603727051

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
1038.1997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5691766297675285

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9649905385392286

> <JCHEM_PKA_STRONGEST_BASIC>
11.104247815990114

> <JCHEM_POLAR_SURFACE_AREA>
407.53999999999996

> <JCHEM_REFRACTIVITY>
272.7411000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,15-bis({3-[(diaminomethylidene)amino]propyl})-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3609

> <NAME>
Microcystin-RR

> <CAS>
111755-37-4

> <SYNONYMS>
3-arginyl-5-arginine-Cyanoginosin LA; 3-L-arginine-5-L-arginine-Cyanoginosin LA; Cyanoginosin LA 3-L-arginyl-5-L-arginine; Cyanoginosin RR; Cyanoginosin-RR; MCYST-RR; microcystin RR; Microcystin-rr; Microcystin-RR Microcystis aeruginosa

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 02241205462D          

 65 66  0  0  0  0            999 V2000
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   -6.6093   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7206   -0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0251   -1.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1365   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9001   -0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5955    0.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3591    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9433    1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    0.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136    3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    3.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727    4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204    5.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2772    3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886    4.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295    3.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 41 42  1  0  0  0  0
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 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 18 58  1  0  0  0  0
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 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 29 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3610

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(C)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17-,25-22+

> <INCHI_KEY>
InChIKey=DIAQQISRBBDJIM-DWWUSXHISA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
95.71749690672307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
909.484770643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H67N7O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.474351294999999

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
910.0639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.042162924306394

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4161874775976044

> <JCHEM_POLAR_SURFACE_AREA>
278.73999999999995

> <JCHEM_REFRACTIVITY>
240.1487000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3610

> <NAME>
Cyanoginosin-LA

> <CAS>
96180-79-9

> <SYNONYMS>
(10S,13S,18S,19S,22R)-8-Isobutyl-18-((1E,3E)-(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl)-1,5,12,15-tetramethyl-19-(R)-methyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21heptaaza-cyclopentacosane-11,22-dicarboxylic acid; (5R,8S,11R,12S,15S,18S,19S,22R)-8-Isobutyl-18-((1E,3E)-(5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl)-1,5,12,15,19-pentamethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21heptaaza-cyclopentacosane-11,22-dicarboxylic acid; Cyanoginosin LA; Cyanoginosin-la; Toxin BE 4

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 10161413332D          

 71 73  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
T3D3611

> <DATABASE_NAME>
t3db

> <SMILES>
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1

> <INCHI_KEY>
InChIKey=FEVBMCJUKWWWBT-QVWKUIOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
102.691867119932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
985.516070771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H71N7O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.130677662666667

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
986.1598

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.0289767416198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4077506942944726

> <JCHEM_POLAR_SURFACE_AREA>
278.73999999999995

> <JCHEM_REFRACTIVITY>
264.76770000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3611

> <NAME>
Microcystin-LF

> <CAS>
154037-70-4

> <SYNONYMS>
17-Hydroxycholest-4-en-3-one; Microcystin LF; Microcystin-lf

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 02241205462D          

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   -7.3886    4.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295    3.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
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 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  2  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 18 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 63  1  0  0  0  0
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 63 65  2  0  0  0  0
 32 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3613

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CC(C)C)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H73N7O12/c1-26(2)22-37-46(62)51-35(19-18-28(5)24-29(6)39(68-12)25-34-16-14-13-15-17-34)30(7)42(58)52-36(48(64)65)20-21-40(57)56(11)33(10)45(61)50-32(9)44(60)54-38(23-27(3)4)47(63)55-41(49(66)67)31(8)43(59)53-37/h13-19,24,26-27,29-32,35-39,41H,10,20-23,25H2,1-9,11-12H3,(H,50,61)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,64,65)(H,66,67)/b19-18-,28-24+

> <INCHI_KEY>
InChIKey=GLDUYXHQWLQPRR-RGRBSGNUSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
100.710870534597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
951.531720835

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H73N7O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.728461451333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
952.1436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110724391265672

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.454067403457712

> <JCHEM_POLAR_SURFACE_AREA>
278.73999999999995

> <JCHEM_REFRACTIVITY>
253.82230000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8,15-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3613

> <NAME>
Microcystin-LL

> <CAS>
154037-67-9

> <SYNONYMS>
(8S,11R,12S,15S,18S,19S,22R)-8,15-Diisobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaa zacyclopentacosane-11,22-dicarboxylate; (8S,11R,12S,15S,18S,19S,22R)-8,15-Diisobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaa zacyclopentacosane-11,22-dicarboxylic acid; Microcystin LL

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 10161413012D          

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M  END
> <DATABASE_ID>
T3D3614

> <DATABASE_NAME>
t3db

> <SMILES>
CO[C@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H](C)[C@@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](C)N=C(O)C(=C)N(C)C(=O)CC[C@@H](N=C(O)[C@H]1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44+,46+/m0/s1

> <INCHI_KEY>
InChIKey=CJIASZBWXIFQMU-JCEGHRTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
108.93305346947984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
1024.526969808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C54H72N8O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
8.147064417666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
1025.1959

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.487420733592777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.052357483627521

> <JCHEM_POLAR_SURFACE_AREA>
315.46999999999997

> <JCHEM_REFRACTIVITY>
278.98440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3614

> <NAME>
Microcystin-LW

> <CAS>
157622-02-1

> <SYNONYMS>
MCYST-LW; Microcystin-lw

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 02241205472D          

 72 74  0  0  0  0            999 V2000
   -0.1839    7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708    4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943    5.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    4.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    3.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    2.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    2.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    2.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    0.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -0.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1934   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707   -2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -1.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7206   -0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2615   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1502   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0251   -1.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1365   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9001   -0.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5955    0.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3591    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9433    1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    0.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023    2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5136    3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    3.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9727    4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3204    5.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2772    3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886    4.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295    3.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 18 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 36 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3615

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+

> <INCHI_KEY>
InChIKey=SIGQAYSWORHPPH-GFXLLRAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
105.2991100123198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
1001.510985393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H71N7O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(4-hydroxyphenyl)methyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.8271123410000008

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
1002.1592

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.004223947564428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3907134552421496

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586667755

> <JCHEM_POLAR_SURFACE_AREA>
298.96999999999997

> <JCHEM_REFRACTIVITY>
266.7486000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(4-hydroxyphenyl)methyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3615

> <NAME>
Microcystin-LY

> <CAS>
123304-10-9

> <SYNONYMS>
5-L-tyrosine-Microcystin LA; Microcystin LY; Microcystin-ly

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 02241205452D          

 21 20  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3621

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCC(=O)N(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21/h3-15H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=NGOZDSMNMIRDFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.41670045089633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
299.246043927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H33NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N-methyltetradecanamido)acetic acid

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.485838273666666

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
299.4488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.124377820021252

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7584015200535718

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
85.58179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(N-methyltetradecanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3621

> <NAME>
Cocoyl sarcosine

> <CAS>
783292-49-9

> <SYNONYMS>
Cocobetaine; N-(Coconut oil acyl) sarcosine; N-Cocoyl sarcosine; N-Cocoyl-N-methyl glycine; N-Methyl-N-(1-oxococonut alkyl) glycine

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Lachrymator; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205452D          

 19 18  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3622

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC(=O)N(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

> <INCHI_KEY>
InChIKey=BACYUWVYYTXETD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11615049129472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
271.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N-methyldodecanamido)acetic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.5967009436666677

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
271.3957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.124377820021252

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7584015200535718

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
76.37979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gardol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3622

> <NAME>
Lauroyl sarcosine

> <CAS>
97-78-9

> <SYNONYMS>
(Dodecanoyl(methyl)amino)acetic acid; Hamposyl l; Lauroylsarcosine; Maprosyl l; N-dodecanoyl-n-methylglycine; N-lauroyl sarcosinate; N-lauroyl-n-methylaminoacetic acid; n-lauroyl-Sarcosine; N-lauroyl-Sarcosine (8CI); N-lauroylsarcosine; N-lauroylsarcosine sodium salt solution; N-laurylsarcosine; N-Methyl-N-(1-oxododecyl) glycine; N-methyl-N-(1-oxododecyl)-Glycine; Sarcosyl l; Sarkosyl; Sarkosyl l

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Lachrymator; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205452D          

 22 21  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3623

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCC(=O)N(C)CC(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C17H33NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21;/h3-15H2,1-2H3,(H,20,21);/q;+1/p-1

> <INCHI_KEY>
InChIKey=KHCOJQDJOCNUGV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91702094481373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
321.22798857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H32NNaO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(N-methyltetradecanamido)acetate

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.300800000000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
321.4306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7556646968364799

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
84.65419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(N-methyltetradecanamido)acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3623

> <NAME>
Sodium cocoyl sarcosinate

> <CAS>
61791-59-1

> <SYNONYMS>
Sodium cocoyl sarcosinic acid; Sodium N-cocoyl sarcosinate

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Lachrymator; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205452D          

 20 19  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3624

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC(=O)N(C)CC(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19;/h3-13H2,1-2H3,(H,18,19);/q;+1/p-1

> <INCHI_KEY>
InChIKey=KSAVQLQVUXSOCR-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.677251853331825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.196688442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28NNaO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(N-methyldodecanamido)acetate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.5082000000000013

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
293.3775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7556646968364799

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
75.45219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium lauroyl sarcosinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3624

> <NAME>
Sodium lauroyl sarcosinate

> <CAS>
137-16-6

> <SYNONYMS>
(dodecanoyl(methyl)amino)acetic acid; Gardol; Hamposyl L-30; Lauroylsarcosine sodium salt; Maprosyl 30; Medialan LL-99; N-dodecanoyl-n-methylglycine sodium salt; N-dodecanoyl-n-methylglycine, sodium salt; N-lauroylsarcosine sodium; N-lauroylsarcosine sodium salt; N-lauroylsarcosine sodium salt solution; N-Methyl-N-(1-oxododecyl)glycine sodium salt; Sarcosyl; Sarcosyl NL; Sarcosyl NL 30; Sarkosyl NL; Sarkosyl NL 100; Sarkosyl NL 30; Sarkosyl NL 35; Sarkosyl NL 97; Sarkosyl NL-100; Sarkosyl NL-30; Sodium lauroyl sarcosinic acid; Sodium lauroylsarcosinate; Sodium lauroylsarcosine; Sodium n-dodecanoyl-n-methylglycinate; Sodium n-lauroylsarcosinate; Sodium n-lauroylsarcosinate solution; Sodium n-lauroylsarcosine; Sodium [dodecanoyl(methyl)amino]acetate

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Lachrymator; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205452D          

 19 19  0  0  0  0            999 V2000
   -3.2547   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -0.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797    0.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -1.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    1.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759    3.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    2.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    3.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3626

> <DATABASE_NAME>
t3db

> <SMILES>
OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)

> <INCHI_KEY>
InChIKey=SOROIESOUPGGFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.27600903517116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
278.086248822

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N4O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.785840897999999

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
278.2194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.377416619103911

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.686593767913564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0145888789064568

> <JCHEM_POLAR_SURFACE_AREA>
153.88

> <JCHEM_REFRACTIVITY>
56.01649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazolidinyl urea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3626

> <NAME>
Diazolidinyl urea

> <CAS>
78491-02-8

> <SYNONYMS>
Diazolidinylurea; Germall 11; Germall II; Imidazolidinyl urea 11; N-(1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl)-N,n'-bis(hydroxymethyl) urea

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.2817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.0440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    0.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    0.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_ID>
T3D3628

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].ClC=CC[N+]12CN3CN(CN(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1+;

> <INCHI_KEY>
InChIKey=UKHVLWKBNNSRRR-TYYBGVCCSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.04529344994471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.075201946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16Cl2N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decan-1-ium chloride

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-2.7217554094717453

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
251.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.6985706461557823

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
66.8733

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decan-1-ium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3628

> <NAME>
Quaternium-15

> <CAS>
4080-31-3

> <SYNONYMS>
1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; 1-(3-Chloroallyl)-3,5,7-triazo-1-azoniaadamantane chloride; Chloroallyl methenamine chloride; Cinartc 200; Dowco 184; Dowicide q; Dowicil 100; Dowicil 200; Dowicil 75; Hexamethylenetetramine chloroallyl chloride; Methenamine 3-chloroallylochloride; N-(3-Chloroallyl)hexaminium chloride; Quaternium 15

> <TYPES>
Organic Compound; Organochloride; Amine; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416202D          

 18 16  0  0  0  0            999 V2000
   -5.5056   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.5581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1950   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    0.1456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  CHG  2  13  -1  18   1
M  END
> <DATABASE_ID>
T3D3629

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1

> <INCHI_KEY>
InChIKey=DBMJMQXJHONAFJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.15888328603362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.137124653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H25NaO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium dodecyl sulfate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.4168570339999995

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
288.379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
67.813

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium dodecyl sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3629

> <NAME>
Sodium lauryl sulfate

> <CAS>
151-21-3

> <SYNONYMS>
Anticerumen; Emal 10; Empicol; Genapol LSS; Irium; Laurylsiran sodny; NaDS; Natrium laurylsulfuricum; SDS; SLS; Sodium dodecyl sulfate; Sodium dodecyl sulphate; Sodium dodecylsulfate; Sodium laurilsulfate; Sodium lauryl sulfic acid; Sodium lauryl sulphate; Sodium lauryl sulphic acid

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Plant Toxin; Cosmetic Toxin; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Surface-Active Agent

$$$$

  Mrv0541 02241205452D          

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    0.1444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    0.5569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0833   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  CHG  2   1   1  19  -1
M  END
> <DATABASE_ID>
T3D3630

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].CCCCCCCCCCCCOCCOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1

> <INCHI_KEY>
InChIKey=ASEFUFIKYOCPIJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55764287577019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
332.163339403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H29NaO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(dodecyloxy)ethyl sulfate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
4.369881525666667

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
332.432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6606806173214803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140790522749857

> <JCHEM_POLAR_SURFACE_AREA>
75.66

> <JCHEM_REFRACTIVITY>
78.85649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(dodecyloxy)ethyl sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3630

> <NAME>
Sodium laureth sulfate

> <CAS>
9004-82-4

> <SYNONYMS>
2-(Dodecyloxy)ethanol hydrogen sulfate sodium salt; 2-(Dodecyloxy)ethyl sodium sulfate; Avirol 100E; Conco sulfate we; Cycloryl na; Dodecyl sodium ethoxysulfate; Elfan 242; Elfan NS 242; Elfan NS 243; Empicol ESB 3; Empicol ESB 30; Empimin KSN; Empimin KSN 27; Empimin KSN 60; Empimin KSN 70; Etoxon epa; Laureth-8 carboxylic acid sodium salt; Maprofix 60S; Maprofix es; PEG-12 Lauryl ether sulfate sodium salt; PEG-5 Lauryl ether sulfate sodium salt; PEG-7 Lauryl ether sulfate sodium salt; PEG-8 Lauryl ether sulfate sodium salt; Polyethylene glycol (5) lauryl ether sulfate sodium salt; Polyethylene Glycol (7) Lauryl Ether Sulfate Sodium Salt; Polyethylene glycol 400 lauryl ether sulfate sodium salt; Polyethylene glycol 600 lauryl ether sulfate sodium salt; Polyethylene glycol sulfate monododecyl ether sodium salt; Polyoxyethylene (12) lauryl ether sulfate sodium salt; Polyoxyethylene (5) lauryl ether sulfate sodium salt; Polyoxyethylene (7) lauryl ether sulfate sodium salt; Polyoxyethylene (8) lauryl ether sulfate sodium salt; Retzolate 60; Rewopol NL-2; Rhodapex esy; Sipon es; Sipon esy; Sipon LES 25; Sodium (lauryloxypolyethoxy)ethyl sulfate; Sodium 2-(dodecyloxy)ethyl sulfate; Sodium 2-(dodecyloxy)ethyl sulphate; Sodium 2-(lauryloxy)ethyl sulfate; Sodium dodeceth-1 sulfate; Sodium dodecylpoly(oxyethylene) sulfate; Sodium laureth sulfic acid; Sodium laureth sulphate; Sodium laureth sulphic acid; Sodium laureth-12 sulfate; Sodium laureth-3 sulfate; Sodium laureth-5 sulfate; Sodium laureth-7 sulfate; Sodium laureth-8 sulfate; Sodium lauryl ether sulfate; Sodium lauryl ethoxysulphate; Sodium lauryl oxyethyl sulfate; Sodium lauryl sulfate ethoxylate; Sodium laurylpoly(oxyethylene) sulfate; Sodium poly(oxyethylene) lauryl ether sulfate; Sodium polyethylene glycol (5) lauryl ether sulfate; Sodium polyethylene glycol (7) lauryl ether sulfate; Sodium polyethylene glycol 400 sulfate; Sodium polyethylene glycol 600 lauryl ether sulfate; Sodium polyoxyethylene (12) lauryl ether sulfate; Sodium polyoxyethylene (5) lauryl ether sulfate; Sodium polyoxyethylene (7) lauryl ether sulfate; Sodium polyoxyethylene (8) sulfate; Standapol ES 2; Standapol ES-3; Steol CS-460; Texapon N40; Zetesol LES 2

> <TYPES>
Organic Compound; Ether; Ester; Cosmetic Toxin; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 42 40  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7425    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5817    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3386    0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0012   -0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7582    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4208   -0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1778    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404   -0.3978    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5030   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2599   -0.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9225   -1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6795   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3421   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0990   -0.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3488   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5293   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0377   -1.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2182   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7266   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9071   -2.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3319    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1515    0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6430    0.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4626    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9541    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7737    1.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  4   1  -1   3  -1   4  -1  24   1
M  END
> <DATABASE_ID>
T3D3636

> <DATABASE_NAME>
t3db

> <SMILES>
[O-]P([O-])([O-])=O.CCCCCCCCCCCCCCCCCC[N+](CCOCCO)(CCOCCO)CCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C30H64NO6.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31(19-25-35-28-22-32,20-26-36-29-23-33)21-27-37-30-24-34;1-5(2,3)4/h32-34H,2-30H2,1H3;(H3,1,2,3,4)/q+1;/p-3

> <INCHI_KEY>
InChIKey=GUIWIPNQQLZJIE-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.03637637456104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
629.426783785

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C30H64NO10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris[2-(2-hydroxyethoxy)ethyl](octadecyl)azanium phosphate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.3644606128615884

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
629.8036

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.12080572582267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.643684471103004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7459595755251645

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
166.1967

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris[2-(2-hydroxyethoxy)ethyl](octadecyl)azanium phosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3636

> <NAME>
Quaternium-52

> <CAS>
58069-11-7

> <SYNONYMS>
tris[2-(2-hydroxyethoxy)ethyl]-octadecyl-ammonium phosphate

> <TYPES>
Organic Compound; Ether; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 23 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0998    0.1500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.8142    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6873    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  2   1  -1  20   1
M  END
> <DATABASE_ID>
T3D3637

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
InChIKey=VBIIFPGSPJYLRR-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41972935337922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
347.331878184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H46ClN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl(octadecyl)azanium chloride

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.575693173861589

> <ALOGPS_LOGS>
-7.87

> <JCHEM_MASS>
348.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
114.18929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(octadecyl)azanium chloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3637

> <NAME>
Quaternium-10

> <CAS>
80702-43-8

> <SYNONYMS>
1-Octadecanaminium, N,N,N-trimethyl-, chloride; Aliquat 7; Arquad 18; Arquad 18-50; Cation ab; Monostearyl trimethyl ammonium chloride; N,N,N-trimethyl-1-Octadecanaminium chloride; N,N,N-Trimethyl-1-octadecanaminium chloride; N,N,N-trimethyl-1-Octadecanaminium chloride (1:1); N,N,N-Trimethyloctadecan-1-aminium chloride; Nissan cation ab; Octadecyltrimethyl ammonium chloride; Octadecyltrimethylammonium chloride; STAC; Steartrimonium chloride; Stearyl trimethyl ammonium chloride; Stearyltrimethylammonium chloride; Trimethyl-octadecyl-ammonium chloride; trimethyloctadecyl-Ammonium chloride; Trimethyloctadecylammonium chloride; Trimethylstearylammonium chloride

> <TYPES>
Organic Compound; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 16 16  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3638

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1=CC=CC=C1C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=FLKPEMZONWLCSK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.29008088877424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-diethyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.693815653333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
222.2372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655086586419704

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
59.60580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3638

> <NAME>
Diethyl phthalate

> <CAS>
84-66-2

> <SYNONYMS>
-benzenedicarboxylic acid diethyl ester; 1,2-Benzenedicarboxylic acid 1,2-diethyl ester; 1,2-Benzenedicarboxylic acid di-C4-13-alkyl esters; 1,2-Benzenedicarboxylic acid diethyl ester; 1,2-benzenedicarboxylic acid diethyl ester; 1,2-Diethyl phthalate; Anozol; Benzenedicarboxylic acid diethyl ester; Di-n-ethyl phthalate; Diethyl 1,2-benzenedicarboxylate; Diethyl benzene-1,2-dicarboxylate; Diethyl ester; Diethyl ester of 1,2-Benzenedicarboxylic acid; Diethyl o-phenylenediacetate; Diethyl o-phthalate; Diethyl phthalate (NF); Diethyl phthalic acid; Diethyl-1,2-benzenedicarboxylate; Diethyl-o-phthalate; Diethylphthalate; Ethyl phthalate; Iethylphthalate; Kodaflex dep; Neantine; O-benzenedicarboxylic acid diethyl ester; O-bis(ethoxycarbonyl)benzene; Phthalic acid diethyl ester; Phthalol; Phthalsaeurediaethylester; Placidol e; Solvanol; Unimoll da

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Pesticide; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 22 23  0  0  0  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3639

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3

> <INCHI_KEY>
InChIKey=BHKLONWXRPJNAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1549093232763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
304.167459256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl 2-cyclohexyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.103369290333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
304.3808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.659400233960622

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
84.99640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylcyclohexyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3639

> <NAME>
Butyl cyclohexyl phthalate

> <CAS>
84-64-0

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1-butyl 2-cyclohexyl ester; 1,2-Benzenedicarboxylic acid butyl cyclohexyl ester; 1-Butyl 2-cyclohexyl phthalate; Butyl cyclohexyl phthalic acid; Cyclohexyl butyl phthalate; Elastex 50B; Phthalic acid, butyl cyclohexyl ester (8CI)

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 26 26  0  0  0  0            999 V2000
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3640

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-3-5-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-6-4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3

> <INCHI_KEY>
InChIKey=NJMAFLHPUNGKOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68356393781485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
362.245709576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H34O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butyl 2-decyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
7.295409763333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MASS>
362.503

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.65562032961757

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.4618

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butyl 2-decyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3640

> <NAME>
Butyl decyl phthalate

> <CAS>
89-19-0

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, butyl decyl ester; 1-Butyl 2-decyl phthalate; Bis(2-ethylhexyl)phthalate; Butyl decyl phthalic acid; Decyl butyl phthalate; Dioctyl phthalate; Phthalic acid, butyl decyl ester; Plasticizer BDP

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 28 28  0  0  0  0            999 V2000
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3641

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

> <INCHI_KEY>
InChIKey=MQIUGAXCHLFZKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.98202409688813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.277009704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dioctyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.18454709333333

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MASS>
390.5561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.66379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioctyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3641

> <NAME>
Di(n-octyl) phthalate

> <CAS>
117-84-0

> <SYNONYMS>
1,2-Benzenedicarbonic acid, dioctyl ester; 1,2-Benzenedicarboxylic acid 1,2-dioctyl ester; 1,2-Benzenedicarboxylic acid dioctyl ester; Benzenedicarboxylic acid di-n-octyl ester; Bis(n-octyl) phthalate; Di(N-octyl) phthalate; Di(N-octyl) phthalic acid; Dicapryl phthalate; Dinopol nop; Dioctyl 1, 2-benzenedicarboxylate; Dioctyl 1,2-benzenedicarboxylate; Dioctyl o-benzenedicarboxylate; Dioctyl o-phthalate; Dioctyl phthalate; N-octyl phthalate; O-benzenedicarboxylic acid dioctyl ester; Octyl phthalate; Phthalic acid di-n-octyl ester; Phthalic acid dioctyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 18 18  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3642

> <DATABASE_NAME>
t3db

> <SMILES>
C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2

> <INCHI_KEY>
InChIKey=QUDWYFHPNIMBFC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.900255327088274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
246.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.4426993906666663

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
246.2586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6648177417600465

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
68.43400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diallylphthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3642

> <NAME>
Diallyl phthalate

> <CAS>
131-17-9

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1,2-di-2-propen-1-yl ester; Di-2-propenyl 1,2-benzenedicarboxylate; Diallyl ester o-phthalic acid; Diallyl ester of phthalic acid; Diallyl phthalic acid; Diallylester phthalic acid; Diallylphthalate; Nonflammable decobest da; O-phthalic acid diallyl ester; O-phthalic acid, diallyl ester; Phthalic acid diallyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 24 26  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3643

> <DATABASE_NAME>
t3db

> <SMILES>
O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

> <INCHI_KEY>
InChIKey=VOWAEIGWURALJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.737073852974675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
330.18310932

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dicyclohexyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.578740807333334

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
330.418

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.66321307085126

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
92.137

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicyclohexyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3643

> <NAME>
Dicyclohexyl phthalate

> <CAS>
84-61-7

> <SYNONYMS>
1, 2-Benzenedicarboxylic acid, dicyclohexyl ester; 1,2-Benzenedicarboxylic acid, 1,2-dicyclohexyl ester; Diclohexyl 1,2-benzenedicarboxylate; Dicyclohexyl benzene-1,2-dicarboxylate; Dicyclohexyl phthalic acid; Ergoplast FDC; Ergoplast.FDC; Phthalic acid, dicyclohexyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414492D          

 20 20  0  0  0  0            999 V2000
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3644

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

> <INCHI_KEY>
InChIKey=MGWAVDBGNNKXQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.49362123654712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.468806096000001

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
278.3435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656120787984938

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
77.597

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisobutyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3644

> <NAME>
Diisobutyl phthalate

> <CAS>
84-69-5

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester; 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester; 1,2-Benzenedicarboxylic acid, di(2-methylpropyl) ester; Bis(2-methylpropyl) phthalate; Di-2-methylpropyl phthalate; DIBP; Diisobutyl phthalic acid; Diisobutylester kyseliny ftalove; Hexaplas M/1B; Isobutyl phthalate; Isobutyl-O-phthalate; Kodaflex DIBP; Phthalic acid, diisobutyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Metabolite; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 32 32  0  0  0  0            999 V2000
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3645

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3

> <INCHI_KEY>
InChIKey=ZVFDTKUVRCTHQE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
57.13217477049915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
446.33960996

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H46O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(8-methylnonyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
9.647722616

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MASS>
446.6624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
132.963

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisodecyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3645

> <NAME>
Diisodecyl phthalate

> <CAS>
26761-40-0

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1,2-diisodecyl ester; Bis(8-methylnonyl) phthalate; Bis(isodecyl) phthalate; Di(C9-C11) branched alkyl phthalate; Di(I-decyl) phthalate; Di-isodecyl phthalate; Didp (plasticizer); DIIsodecyl phthalate; Diisodecyl phthalic acid; Isodecyl phthalate; Phthalic acid bis(8-methylnonyl) ester; Phthalic acid dIIsodecyl ester; Plasticized DDP

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 26 26  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3646

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-17(2)11-7-9-15-25-21(23)19-13-5-6-14-20(19)22(24)26-16-10-8-12-18(3)4/h5-6,13-14,17-18H,7-12,15-16H2,1-4H3

> <INCHI_KEY>
InChIKey=RKELNIPLHQEBJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.13737764862863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
362.245709576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H34O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(5-methylhexyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.9803106260000005

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MASS>
362.503

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620474837553

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.35699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisoheptyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3646

> <NAME>
Diisoheptyl phthalate

> <CAS>
41451-28-9

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, diisoheptyl ester; Bis(5-methylhexyl) phthalate; Di-(5-methylhexyl)phthalate; DIIsoheptyl phthalate; Diisoheptyl phthalic acid

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 24 24  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3647

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3

> <INCHI_KEY>
InChIKey=ALEROMXYYSQFLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.99592905880515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
334.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(4-methylpentyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.091173296

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
334.4498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.65562075708831

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
96.15499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisohexyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3647

> <NAME>
Diisohexyl phthalate

> <CAS>
146-50-9

> <SYNONYMS>
1,2-Benzenedicarboxylic acid diisohexyl ester; bis(4-methyl-2-pentyl) phthalate; Bis(4-methylpentyl) 1,2-benzenedicarboxylate; Bis(4-methylpentyl) phthalate; Carboxylic ester; DIIsohexyl phthalate; Diisohexyl phthalic acid; Phthalic acid di(4-methylpentyl) ester; Phthalic acid dIIsohexyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 30 30  0  0  0  0            999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3648

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3

> <INCHI_KEY>
InChIKey=GDJOUZYAIHWDCA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.740863843905956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
418.308309832

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H42O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
8.154443058666667

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MASS>
418.6093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.65563838103425

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
123.4044

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(3,5,5-trimethylhexyl) phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3648

> <NAME>
Diisononyl phthalate

> <CAS>
28553-12-0

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1,2-diisononyl ester; 1,2-Benzenedicarboxylic acid diisononyl ester; Alpha-dinonyl phthalate; Bis(3,5,5-trimethylhexyl) phthalate; Bis-(3,5,5-trimethylhexyl) phthalate; Di-isononylphthalate; Diisononyl phthalic acid; Diisononylphthalate; Jay-dinp; Jayflex dinp; Phthalic acid dIIsononyl ester; Phthalisocizer dinp; Sansocizer dinp

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 28 28  0  0  0  0            999 V2000
   -6.4811   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9410   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3649

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

> <INCHI_KEY>
InChIKey=IJFPVINAQGWBRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.536990010357385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.277009704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(6-methylheptyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.869447955999998

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MASS>
390.5561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472725418

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.55899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Diop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3649

> <NAME>
Diisooctyl phthalate

> <CAS>
27554-26-3

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-diisooctyl ester; Bis(6-methylheptyl) phthalate; Di-iso-octyl phthalate; Diisocapryl phthalate; Diisooctyl 1,2-benzenedicarboxylate; Diisooctyl phthalic acid; Isooctyl phthalate; Phthalic acid, bis(6-methylheptyl) ester; Phthalic acid, bis(6-methylheptyl)ester; Phthalic acid, dIIsooctyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 38 38  0  0  0  0            999 V2000
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 17 18  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3650

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O4/c1-29(2)23-17-13-9-5-7-11-15-21-27-37-33(35)31-25-19-20-26-32(31)34(36)38-28-22-16-12-8-6-10-14-18-24-30(3)4/h19-20,25-26,29-30H,5-18,21-24,27-28H2,1-4H3

> <INCHI_KEY>
InChIKey=BCSGAWBQJHXXSE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58777228594414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
530.433510344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H58O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(11-methyldodecyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
12.315134605999999

> <ALOGPS_LOGS>
-7.77

> <JCHEM_MASS>
530.8219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
160.56900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.07e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis(11-methyldodecyl) phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3650

> <NAME>
Diisotridecyl phthalate

> <CAS>
68515-47-9

> <SYNONYMS>
1,2-Benzenedicarboxylic acid diisotridecyl ester; DIIsononyl hydrogen phosphate; DIIsotridecyl phthalate; Diisotridecyl phthalic acid; Ergoplast FTD; Phthalic acid dIIsotridecyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 35 35  0  0  0  0            999 V2000
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3651

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CCC)C(CC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O4/c1-5-9-10-11-12-13-14-15-16-19-24-34-30(32)28-22-17-18-23-29(28)31(33)35-25-27(21-7-3)26(8-4)20-6-2/h17-18,22-23,26-27H,5-16,19-21,24-25H2,1-4H3

> <INCHI_KEY>
InChIKey=JOHNPRHIYSPRSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.20500538530323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
488.386560152

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H52O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-dodecyl 2-(3-ethyl-2-propylhexyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
9.45

> <JCHEM_LOGP>
11.059382341

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
488.7422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655897855747703

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
146.68900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-dodecyl 2-(3-ethyl-2-propylhexyl) phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3651

> <NAME>
Diisoundecyl phthalate

> <CAS>
85507-79-5

> <SYNONYMS>
Diisoundecyl phthalic acid

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 24 24  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3653

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

> <INCHI_KEY>
InChIKey=KCXZNSGUUQJJTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.50954903383209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
334.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihexyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
6.406272433333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
334.4498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472711164

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
96.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
di-n-hexyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3653

> <NAME>
Di-n-hexyl phthalate

> <CAS>
84-75-3

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1,2-dihexyl ester; 1,2-Benzenedioic acid dihexyl ester; 1,2-Hexyl phthalate; Bis(n-hexyl) phthalate; Di(n-hexyl)phthalate; Di-N-hexyl phthalate; Di-N-hexyl phthalic acid; Di-n-hexylphthalate; Dihexyl 1,2-benzenedicarboxylate; Dihexyl phthalate; N-dihexyl phthalate; Phthalic acid dihexyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 22 22  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3654

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

> <INCHI_KEY>
InChIKey=IPKKHRVROFYTEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.528526978046145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
306.18310932

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dipentyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.5171351033333345

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
306.3966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620470603808

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
87.05780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3654

> <NAME>
Di-n-pentyl phthalate

> <CAS>
131-18-0

> <SYNONYMS>
1, 2-Benzenedicarboxylic acid dipentyl ester; 1,2-Benzenedicarboxylic acid 1,2-dipentyl ester; 1,2-Benzenedicarboxylic acid dipentyl ester; Amyl phthalate; Di-n-amyl phthalate; Di-N-pentyl phthalate; Di-N-pentyl phthalic acid; Di-n-pentylphthalate; Diamyl phthalate; Dipentyl 1,2-benzenedicarboxylate; Dipentyl phthalate; dipentyl phthalate; DPNP; DPP; Phthalic acid diamyl ester; Phthalic acid dipentyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 18 18  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3655

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC(=O)C1=CC=CC=C1C(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3

> <INCHI_KEY>
InChIKey=MQHNKCZKNAJROC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.881256107355334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dipropyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.7388604433333326

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
250.2903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655602412565695

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
68.65380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipropyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3655

> <NAME>
Di-n-propyl phthalate

> <CAS>
131-16-8

> <SYNONYMS>
1,2-Benzenedicarboxylic acid 1,2-dipropyl ester; 1,2-Benzenedicarboxylic acid dipropyl ester; Di-N-propyl phthalate; Di-N-propyl phthalic acid; Di-n-propylphthalate; Dipropyl phthalate; N-dipropyl phthalate; Phthalic acid di-n-propyl ester; Phthalic acid, dipropyl ester

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 30 30  0  0  0  0            999 V2000
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3658

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3

> <INCHI_KEY>
InChIKey=LVAGMBHLXLZJKZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.176191174227405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
418.308309832

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H42O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-decyl 2-octyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
9.073684423333331

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
418.6093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
123.8658

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-octyl N-decyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3658

> <NAME>
n-Octyl n-decyl phthalate

> <CAS>
119-07-3

> <SYNONYMS>
Bis(2-ethylhexyl)phthalate; Decyl Octyl 1,2-benzenedicarboxylate; Dioctyl phthalate; N-decyl n-octyl phthalate; N-Octyl N-decyl phthalate; N-octyl n-decyl phthalate; N-Octyl N-decyl phthalic acid; N-octyl-n-decyl phthalate; Octyl decyl phthalate

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 16 15  0  0  0  0            999 V2000
    1.0312   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3659

> <DATABASE_NAME>
t3db

> <SMILES>
OCCO.OC(=O)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O4.C2H6O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-4H,(H,9,10)(H,11,12);3-4H,1-2H2

> <INCHI_KEY>
InChIKey=FYIBGDKNYYMMAG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.096240013201184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
228.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,4-dicarboxylic acid; ethane-1,2-diol

> <JCHEM_LOGP>
1.2884116319999999

> <JCHEM_MASS>
228.1987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.56360221460787

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3203665007464127

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
40.57040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethylene glycol; terephthalic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3659

> <NAME>
Polyethylene terephthalate

> <CAS>
25038-59-9

> <SYNONYMS>
Alathon; Celanar; Cleartuf; Cleartuf series; Clertuf; Ertalyte; Estar; Estrofol; Hostadur; Iambolen; Lavsan; Lawsonite; Meliform; Nitron; Nitron lavsan; Pegoterate; Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl); Poly(oxyethyleneoxyterephthaloyl); Polyethylene terephthalic acid; Superfloc; Terephtahlic acid-ethylene glycol polyester; Terfan; Tergal; Terom; Terphan; Traytuf ultra-clea; Traytuf ultra-clear

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Food Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413522D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3660

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.198837442955329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.016043994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyacetic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.0405937603333335

> <ALOGPS_LOGS>
0.90

> <JCHEM_MASS>
76.0514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.780077957574235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.526322592592504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6133096708862027

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
14.3459

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycolic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3660

> <NAME>
Glycolic acid

> <CAS>
79-14-1

> <SYNONYMS>
2-Hydroxyacetate; 2-Hydroxyacetic acid; a-Hydroxyacetate; a-Hydroxyacetic acid; alpha-Hydroxyacetate; alpha-Hydroxyacetic acid; Glycocide; Glycolate; Glycollate; Glycollic acid; GlyPure; GlyPure 70; Hydroxyacetate; Hydroxyacetic acid; Hydroxyethanoate; Hydroxyethanoic acid; Sodium glycolate

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Keratolytic Agent; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400402D          

 30 34  0  0  0  0            999 V2000
    4.1864    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    0.3936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  2  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3662

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C1=CN=CN1)=C1\N=C(O)C2CC3(C(NC4=CC=CC=C34)N2C1=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9-

> <INCHI_KEY>
InChIKey=SPWSUFUPTSJWNG-SXGWCWSVNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.500861730773536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.185175005

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-6-hydroxy-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.2380437080619542

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
389.4503

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.563903259448114

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3214599568369207

> <JCHEM_PKA_STRONGEST_BASIC>
7.5736177236606474

> <JCHEM_POLAR_SURFACE_AREA>
93.61000000000001

> <JCHEM_REFRACTIVITY>
112.02229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-6-hydroxy-4-(3H-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3662

> <NAME>
Roquefortine

> <CAS>
58735-64-1

> <SYNONYMS>
Roquefortine C

> <TYPES>
Organic Compound; Amine; Amide; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400502D          

 33 36  0  0  0  0            999 V2000
    6.2551    2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    2.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    0.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 24  1  0  0  0  0
 31 15  1  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3664

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(OC(C)=O)C2(C)C32CO2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3

> <INCHI_KEY>
InChIKey=BXFOFFBJRFZBQZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11421894691131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
466.220282686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0194375570000007

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
466.5214

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072305054496205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64197376916336

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
113.54319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
T-2 toxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3664

> <NAME>
T2 Toxin

> <CAS>
21259-20-1

> <SYNONYMS>
8-(3-Methylbutyryloxy)-diacetoxy-Scirpenol; 8-(3-Methylbutyryloxy)diacetoxyscirpenol; Epoxytrichothecene; Fusariotoxin T 2; Fusariotoxin T2; Insariotoxin; Mycotoxin T2; Neosolaniol 8-(3-methylbutanoate); T 2 Toxin; T-2 Mycotoxin; T-2 Toxin; T2 toxin; Toxin T 2

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400432D          

 25 26  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 25  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3665

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1

> <INCHI_IDENTIFIER>
InChI=1/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+

> <INCHI_KEY>
InChIKey=MBMQEIFVQACCCH-XVNBXDOJNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.606539234404856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
318.146723814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.374165605666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
318.3643

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.383901133857439

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537724054652303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015715909368844

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.33949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zearalenone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3665

> <NAME>
(S,E)-Zearalenone

> <CAS>
17924-92-4

> <SYNONYMS>
(S,e)-Zearalenone; Zearalenone

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400412D          

 24 28  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    3.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 19 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3666

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1(O)C=COC1O2

> <INCHI_IDENTIFIER>
InChI=1/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=MJBWDEQAUQTVKK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.021610541709514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
328.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.9292005210000001

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
328.273

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.78919879223179

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.42494611226585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362528487221817

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
79.673

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin M1

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3666

> <NAME>
Aflatoxin M1

> <CAS>
6795-23-9

> <SYNONYMS>
4-Hydroxyaflatoxin B1; Aflatoxin m1

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212092D          

 35 38  0  0  0  0            999 V2000
    3.4100   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -5.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
 16 29  2  0  0  0  0
 19 30  2  0  0  0  0
 15 31  1  0  0  0  0
 11 32  2  0  0  0  0
 12 33  1  0  0  0  0
 25 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3667

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)\C=C\C(O)CCCC(C)C\C=C\C2C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+

> <INCHI_KEY>
InChIKey=GBOGMAARMMDZGR-LFKALUBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.61321070042851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
479.267173299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H37NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.082356843333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
479.6078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.162264371801953

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.110296765877077

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8716115820565564

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
136.41699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytochalasen-B

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3667

> <NAME>
Cytochalasin B

> <CAS>
14930-96-2

> <SYNONYMS>
(3E,5S,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(5H)-dione; (7S,13E,16R,20R,21E)-7,20-Dihydroxy-16-methyl-10-phenyl-24-oxo[14]cytochalasa-6(12),13,21-triene-1,23-dione; (E,E)-16-Benzyl-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-methylene-2H-oxacyclotetradec[2,3-d]isoindole-2,18(5H)-dione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400502D          

 21 24  0  0  0  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3668

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3

> <INCHI_KEY>
InChIKey=LINOMUASTDIRTM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.302319499105568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
296.125988372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.9686968903333336

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
296.3157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.057467154231482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679137950165813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8416551078886947

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
71.6206

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3668

> <NAME>
Deoxynivalenol

> <CAS>
51481-10-8

> <SYNONYMS>
Rd toxin; Vomitoxin

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400492D          

 23 27  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3669

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3

> <INCHI_KEY>
InChIKey=WWSYXEZEXMQWHT-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.896329339061317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5724018579999992

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
314.2895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.788992235535716

> <JCHEM_PKA_STRONGEST_BASIC>
-4.149809499814798

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
78.492

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin B2

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3669

> <NAME>
Aflatoxin B2

> <CAS>
7220-81-7

> <SYNONYMS>
Aflatoxin b2; Aflatoxin B2 alpha; Dihydroafflatoxin B1; Dihydroaflatoxin B1; Dihydroaflatoxine B1

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Furocoumarin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400402D          

 24 28  0  0  0  0            999 V2000
    7.7967    1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20  9  1  0  0  0  0
 21  4  1  0  0  0  0
 21 15  1  0  0  0  0
 22  5  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3670

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3

> <INCHI_KEY>
InChIKey=XWIYFDMXXLINPU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.89116476026056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
328.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),4,10,13(18)-pentaene-17,19-dione

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.3682086073333335

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
328.273

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440284853007925

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
79.8478

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin G1

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3670

> <NAME>
Aflatoxin G

> <CAS>
1165-39-5

> <SYNONYMS>
(7aR,cis)3,4,7a,10a-tetrahydro-5-methoxy-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione; 5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione; 5-Methoxy-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione; Aflatoxin G1

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400402D          

 24 26  0  0  0  0            999 V2000
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -4.4051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  3  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3671

> <DATABASE_NAME>
t3db

> <SMILES>
COCC1CN(C(=O)O1)C1=CC=C(OCC2=CC(Cl)=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H18ClNO4/c1-22-12-17-10-20(18(21)24-17)15-5-7-16(8-6-15)23-11-13-3-2-4-14(19)9-13/h2-9,17H,10-12H2,1H3

> <INCHI_KEY>
InChIKey=BHCOKYJYXDKTPG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74112025088621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
347.092435776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(3-chlorophenyl)methoxy]phenyl}-5-(methoxymethyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.7064265343333327

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
347.793

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5504870765062795

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
90.28580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(3-chlorophenyl)methoxy]phenyl}-5-(methoxymethyl)-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3671

> <NAME>
Aflatoxin G2

> <CAS>
7241-98-7

> <SYNONYMS>
Aflatoxin g2; Dihydroaflatoxin G1

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400412D          

 24 28  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    3.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 19 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3672

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1(O)CCOC1O2

> <INCHI_IDENTIFIER>
InChI=1/C17H14O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h6,16,20H,2-5H2,1H3

> <INCHI_KEY>
InChIKey=OQLKWHFMUPJCJY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.642770453467328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.073952802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.6885200100000002

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
330.2889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.789782004272404

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847554001776109

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166520598688816

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
79.69030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin M2

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3672

> <NAME>
Aflatoxin M2

> <CAS>
6885-57-0

> <SYNONYMS>
4-Hydroxyaflatoxin B2; Aflatoxin m2

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Furocoumarin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212112D          

 30 33  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2168    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
  4 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 15 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3673

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(O)C2(C)C32CO2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3

> <INCHI_KEY>
InChIKey=PNKLMTPXERFKEN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83367016379905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.209718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.5783121466666656

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
424.4847

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.50514148998996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.975640994922447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.427844330680615

> <JCHEM_POLAR_SURFACE_AREA>
114.82000000000002

> <JCHEM_REFRACTIVITY>
104.39169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3673

> <NAME>
HT-2 Toxin

> <CAS>
26934-87-2

> <SYNONYMS>
(1'R,2R,2'S,4'R,7'S,9'S,10'R,11'S)-2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0{2,7}]dodecan]-5'-en-4'-yl 3-methylbutanoate; 12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate; 15-Acetoxy-3,4-dihydroxy-8-(3-methylbutyryloxy)-12,13-epoxy delta9-trichothecene; HT 2 Toxin; HT-2; HT-2 toxin; Mycotoxin HT 2; Toxin HT 2; Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15 acetate 8-(3-methylbutanoate), (3alpha,4abeta,8alpha)- (9CI); Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)- (9CI); Trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, 15-acetate, 8-isovalerate; Trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerate; Trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerate (8CI)

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241204562D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_ID>
T3D0329

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)O[Pb]O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2

> <INCHI_KEY>
InChIKey=RLJMLMKIBZAXJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.720206832485482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
331.952271592

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
N2O6Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrooxy)plumbyl nitrate

> <JCHEM_LOGP>
1.3684

> <JCHEM_MASS>
331.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633171654086068

> <JCHEM_POLAR_SURFACE_AREA>
110.1

> <JCHEM_REFRACTIVITY>
18.517200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(nitrooxy)plumbyl nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0329

> <NAME>
Lead nitrate

> <CAS>
10099-74-8

> <SYNONYMS>
lead (2+) nitrate; Lead dinitrate; Lead nitrate (Pb(NO3)2); lead nitrate, 210Pb(2+)-labeled; Lead nitric acid; Lead(2+) nitrate; Plumbous nitrate; [Pb(NO3)2]

> <TYPES>
Inorganic Compound; Lead Compound; Pesticide; Nitrate; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241212122D          

 37 40  0  0  0  0            999 V2000
    3.7684   -4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -3.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -4.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -4.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -4.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423   -5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -6.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -6.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7455   -5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -6.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -4.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4518   -3.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   -7.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6436   -7.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -6.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -5.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487   -5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -4.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171   -3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5156   -3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3258   -3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283   -5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841   -4.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8901   -4.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279   -4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -2.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7067   -4.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -3.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657   -2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4784   -2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 30 33  2  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3677

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(OC(C)=O)\C=C\C(C)(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+

> <INCHI_KEY>
InChIKey=NAIODHJWOHMDJX-BBXOWAOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44710405581556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
507.262087921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.013648794666667

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
507.6179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.991620334210552

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.847119809451865

> <JCHEM_PKA_STRONGEST_BASIC>
-0.52739475760703

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
142.32870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytochalasin C

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3677

> <NAME>
Cytochalasin C

> <CAS>
22144-76-9

> <SYNONYMS>
(7Z,13E)-3-Benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1,11-dioxo-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-15-yl acetate; 7(S),18-dihydroxy-16(S),18(R)-dimethyl-10-phenyl[11]cytochalasa-5,13(E),19(E)-triene-1,17-dione 21(R)-acetate

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212122D          

 37 40  0  0  0  0            999 V2000
    3.4100   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -3.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -5.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -6.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 22  1  0  0  0  0
 16 25  2  0  0  0  0
 15 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 13  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3678

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)C(=O)C(C)(O)\C=C\C2OC(C)=O)C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+

> <INCHI_KEY>
InChIKey=SDZRWUKZFQQKKV-BBXOWAOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.535388722550806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
507.262087921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.1152402896666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
507.6179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.004612692893485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.848232228884065

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3728268033187402

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
141.5228

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytochalasin D

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3678

> <NAME>
Cytochalasin D

> <CAS>
22144-77-0

> <SYNONYMS>
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate; (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate; Zygosporin A

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212132D          

 35 38  0  0  0  0            999 V2000
   -2.0846    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9956    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 12 28  2  0  0  0  0
 19 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 27 35  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3679

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)O\C=C\C(C)(O)C(=O)CC\C=C\C2C(O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO7/c1-16-17(2)23(30)19-11-7-8-12-21(29)26(3,33)13-14-34-25(32)35-27(19)22(16)20(28-24(27)31)15-18-9-5-4-6-10-18/h4-7,9-11,13-14,16-17,19-20,22-23,30,33H,8,12,15H2,1-3H3,(H,28,31)/b11-7+,14-13+

> <INCHI_KEY>
InChIKey=NYLMKKSTMIJWJC-GYZZCKOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.833534009537914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
483.225702415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-benzyl-6,12-dihydroxy-6,13,14-trimethyl-2H,6H,7H,8H,9H,12H,13H,14H,14aH,15H,16H,17H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7,17-trione

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0794324606666654

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
483.5534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20416604420862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552834865296887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006780448422586

> <JCHEM_POLAR_SURFACE_AREA>
122.16

> <JCHEM_REFRACTIVITY>
128.8114

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-6,12-dihydroxy-6,13,14-trimethyl-8H,9H,12H,13H,14H,14aH,15H,16H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7,17-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3679

> <NAME>
Cytochalasin E

> <CAS>
36011-19-5

> <SYNONYMS>
(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione; (1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212132D          

 36 39  0  0  0  0            999 V2000
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -5.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -5.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091   -6.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091   -7.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  1 15  1  0  0  0  0
 20 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3680

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)CC(C)(O)\C=C\C2OC(C)=O)C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+

> <INCHI_KEY>
InChIKey=NAEWXXDGBKTIMN-BBXOWAOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.766007233689244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
493.282823363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H39NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1-oxo-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3706490089999996

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MASS>
493.6344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.458515862324262

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.927667781508635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3728177062485397

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
140.95770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1-oxo-2H,3H,4H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3680

> <NAME>
Cytochalasin H

> <CAS>
53760-19-3

> <SYNONYMS>
(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212162D          

 34 37  0  0  0  0            999 V2000
    3.4100   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -3.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -5.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9836   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 22  1  0  0  0  0
 16 25  2  0  0  0  0
 15 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 28  1  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 13  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3681

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22C(\C=C\CC(C)C(=O)C(C)(O)\C=C\C2O)C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO5/c1-16-9-8-12-20-24(31)18(3)17(2)23-21(15-19-10-6-5-7-11-19)29-26(33)28(20,23)22(30)13-14-27(4,34)25(16)32/h5-8,10-14,16-17,20-24,30-31,34H,3,9,15H2,1-2,4H3,(H,29,33)/b12-8+,14-13+

> <INCHI_KEY>
InChIKey=DMUBZPWTFAPROZ-KRQHZRJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.61925393708186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
465.251523235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H35NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylidene-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-1,11-dione

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.6741148793333336

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
465.5812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.7857855420656

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.825551364298004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3330961391549664

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
132.3713

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylidene-2H,3H,4H,6H,6aH,9H,10H,15H,15bH-cycloundeca[e]isoindole-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3681

> <NAME>
Cytochalasin J

> <CAS>
56144-22-0

> <SYNONYMS>
(3S,3aR,4S,6aR,7E,13E,15R)-3-Benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylene-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-1-one; 7,18,21-Trihydroxy-16,18-dimethyl-10-phenyl-(11)cytochalasa-6(12),13,19-trien-1-one; Kodocytochalasin 2; Paspalin P; Paspalin P II

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212162D          

 34 37  0  0  0  0            999 V2000
    3.4100   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4277   -5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 23  2  0  0  0  0
 19 24  2  0  0  0  0
 15 25  1  0  0  0  0
 11 26  2  0  0  0  0
 12 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 20  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3682

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)CC(O)CCCC(C)C\C=C\C2C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO5/c1-17-9-7-13-21(30)16-24(31)34-28-22(14-8-10-17)26(32)19(3)18(2)25(28)23(29-27(28)33)15-20-11-5-4-6-12-20/h4-6,8,11-12,14,17-18,21-23,25-26,30,32H,3,7,9-10,13,15-16H2,1-2H3,(H,29,33)/b14-8+

> <INCHI_KEY>
InChIKey=ZFGBJIDXDYHNLX-RIYZIHGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.64397697253264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
467.267173299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H37NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-benzyl-4,12-dihydroxy-8,14-dimethyl-13-methylidene-2H,3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,14aH,15H,16H,17H,17bH-oxacyclotrideca[3,2-e]isoindole-2,17-dione

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.4066313553333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
467.5971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.18911652515187

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.10789577203273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987798556994488

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
130.72269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-4,12-dihydroxy-8,14-dimethyl-13-methylidene-3H,4H,5H,6H,7H,8H,9H,12H,14H,14aH,15H,16H,17bH-oxacyclotrideca[3,2-e]isoindole-2,17-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3682

> <NAME>
Dihydrocytochalasin B

> <CAS>
39156-67-7

> <SYNONYMS>
(11Z)-16-Benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylene-4,5,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,18(3H)-dione; (Z)-(2,4-dimethyl-3,5-dioxo-1,2,4-triazinan-6-ylidene)-(2-phenylethyl)azanium; 7(S),20(R)-Dihydroxy-16(R)-methyl-10-phenyl-24-oxa(14)cytochalasa-6(12),13(E)-diene-1,23-dione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Synthetic Compound

$$$$

  Mrv0541 02241212162D          

 35 38  0  0  0  0            999 V2000
    3.4100   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2691   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727   -4.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602   -5.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5852   -5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -6.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 15 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 34 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3683

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CCCC1CCC(=O)O1)C\C=C\C1C(O)C(=C)C(C)C2C(CC3=CC=CC=C3)NC(=O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO5/c1-18(9-7-13-22-15-16-25(31)35-22)10-8-14-23-27(32)20(3)19(2)26-24(30-28(33)29(23,26)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,32,34H,3,7,9-10,13,15-17H2,1-2H3,(H,30,33)/b14-8+

> <INCHI_KEY>
InChIKey=VJQJWFGRYRQFRH-RIYZIHGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72479254154112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
481.282823363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-6,7a-dihydroxy-4-methyl-7-[(1E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-en-1-yl]-5-methylidene-octahydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.695292560333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
481.6237

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.149540337841433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.189957461721475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15045879145456

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
135.4777

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-6,7a-dihydroxy-4-methyl-7-[(1E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-en-1-yl]-5-methylidene-hexahydroisoindol-1-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3683

> <NAME>
Dihydrocytochalasin B gamma-lactone

> <CAS>
14110-71-5

> <SYNONYMS>
Octahydro-6,7a-dihydroxy-4-methyl-7-[4-methyl-7-(tetrahydro-5-oxo-2-furyl)-1-heptenyl]-3-(phenylmethyl)-1H-isoindol-1-one

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Synthetic Compound

$$$$

  Mrv0541 02241212292D          

 20 23  0  0  0  0            999 V2000
   -2.2715   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -3.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -3.8661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3684

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CC(C=C2C1CC1=CNC3=CC=CC2=C13)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)

> <INCHI_KEY>
InChIKey=GENAHGKEFJLNJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.340927611747066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.1205469073333338

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
267.3257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.12792046144603

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.337583598067123

> <JCHEM_PKA_STRONGEST_BASIC>
8.053320517215887

> <JCHEM_POLAR_SURFACE_AREA>
62.120000000000005

> <JCHEM_REFRACTIVITY>
79.44409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3684

> <NAME>
Ergine

> <CAS>
478-94-4

> <SYNONYMS>
(+)-Lysergamide; (8R)-9,10-didehydro-6-methylergoline-8-carboxamide; 9,10-Didehydro-6-methylergoline-8beta-carboxamide; d-Lysergamide; d-Lysergic acid amide; LA-111; LSA; Lysergamide; Lysergic acid amide

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09101416202D          

 27 30  0  0  1  0            999 V2000
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 11  1  1  1  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 13 19  1  1  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  2  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 19 24  1  4  0  0  0
 11 25  1  6  0  0  0
 13 26  1  6  0  0  0
 17 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3685

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CO)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1

> <INCHI_KEY>
InChIKey=WVVSZNPYNCNODU-XTQGRXLLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.397606361207245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
325.179026995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
-0.6339055510616133

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
325.4048

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.101094105962467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253333706616633

> <JCHEM_PKA_STRONGEST_BASIC>
8.242504817187731

> <JCHEM_POLAR_SURFACE_AREA>
71.85000000000001

> <JCHEM_REFRACTIVITY>
95.5736

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergometrine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3685

> <NAME>
Ergonovine

> <CAS>
60-79-7

> <SYNONYMS>
(6AR,9R)-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-2-hydroxy-1-methyl-ethyl)-amide; 9,10-Didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide; 9,10-Didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide; D-Lysergic acid 1-hydroxymethylethylamide; D-Lysergic acid-L-propanolamide; Ergobasine; Ergometrina; Ergometrine; Ergometrinum; Ergotrate; Ergotrate maleate; N-(2-Hydroxy-1-methylethyl)-D(+)-lysergamide; N-(alpha-(Hydroxymethyl)ethyl)-D-lysergamide; [8beta(S)]-9,10-Didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide

> <TYPES>
Organic Compound; Amine; Amide; Drug; Mycotoxin; Metabolite; Oxytocic; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09101416202D          

 28 31  0  0  1  0            999 V2000
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17  6  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 13 20  1  1  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 14 22  1  6  0  0  0
 22 20  2  0  0  0  0
 23  2  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 20 25  1  4  0  0  0
 13 26  1  6  0  0  0
 14 27  1  6  0  0  0
 18 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3686

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](CC)(CO)N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

> <INCHI_KEY>
InChIKey=UNBRKDKAWYKMIV-QWQRMKEZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35345191736578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
339.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
-0.09989940247433098

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
339.4314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.092808730240804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.250677177417958

> <JCHEM_PKA_STRONGEST_BASIC>
8.242487561123205

> <JCHEM_POLAR_SURFACE_AREA>
71.85000000000001

> <JCHEM_REFRACTIVITY>
100.0976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3686

> <NAME>
Methylergonovine

> <CAS>
113-42-8

> <SYNONYMS>
9,10-Didehydro-N-[1-(hydroxymethyl)-propyl]-D-lysergamide; Basofortina; Bledstop; D-lysergic acid 1-butanolamide; Demergin; Ergogin; Ergomed; Ergomin; Ergotyl; Expogin; Glomethyl; Ingagen-M; Mem; Mergot; Mergotrex; Metenarin; Metermin; Méthergin; Methergine; Metherinal; Metherspan; Methovin; Methylergobasin; Methylergobasine; Methylergobrevin; Methylergometrin; Methylergometrine; Methylergometrinum; Methylergonovin; Methylergonovine maleate; Metilat; Metiler; Metilergometrina; Metrine; Metrol; Metvell; Myomergin; Myometril; Neo-ergo; Partan M; Pospargin; Satergin; Usamema; Utergin; Uterine; Uterjin; Uterowin; Utesel

> <TYPES>
Organic Compound; Amine; Amide; Drug; Vasoconstrictor Agent; Serotonin Antagonist; Metabolite; Oxytocic; Synthetic Compound

$$$$

  Mrv0541 02241212302D          

 23 26  0  0  0  0            999 V2000
    0.5829   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -3.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3687

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23)

> <INCHI_KEY>
InChIKey=WYTJZJPVCDWOOI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.52561449309337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
311.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxyethyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9937547870000001

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
311.3782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.624550777750336

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.424246580765285

> <JCHEM_PKA_STRONGEST_BASIC>
7.815038693142398

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
90.28490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxyethyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3687

> <NAME>
Lysergic acid hydroxyethylamide

> <CAS>
3343-15-5

> <SYNONYMS>
(S)-9,10-Didehydro-N-(1-hydroxyethyl)-6-methylergoline-8beta-carboxamide; LSH; Lysergamide, N-(1-hydroxyethyl)- (7CI); Lysergate hydroxyethylamide; Lysergic acid alpha-hydroxyethylamide; Lysergic acid methyl carbinolamide; N-(alpha-Hydroxyethyl)lysergamide

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 45 52  0  0  0  0            999 V2000
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   -0.7394   -4.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7920   -3.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5017   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742   -6.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0628   -7.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1044   -5.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4375   -6.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -5.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8565   -6.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -5.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965   -5.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115   -4.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0373   -3.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 34 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  2  0  0  0  0
 29 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3688

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1(NC(=O)C2CN(C)C3CC4=CNC5=CC=CC(=C45)C3=C2)OC2(O)C3CCCN3C(=O)C(CC3=CC=CC=C3)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)

> <INCHI_KEY>
InChIKey=HEFIYUQVAZFDEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
64.19979864318816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
609.295119383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H39N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.7138986181809197

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
609.7147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.665306843643839

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695264815276216

> <JCHEM_PKA_STRONGEST_BASIC>
7.7804876673810845

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
169.05299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{7-benzyl-2-hydroxy-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3688

> <NAME>
Ergocristine

> <CAS>
511-08-0

> <SYNONYMS>
12'-Hydroxy-2'-(1-methyl-ethyl)-5'-(phenylmethyl)ergotaman-3'6'18-trione; 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 41 47  0  0  0  0            999 V2000
    0.3371   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -7.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -8.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -6.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -6.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -5.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -3.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -5.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 12 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3689

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N2C(=O)C(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)

> <INCHI_KEY>
InChIKey=UJYGDMFEEDNVBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.13072875798424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
561.295119383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H39N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.945112208424651

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
561.6719

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.687803231232436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69552059225442

> <JCHEM_PKA_STRONGEST_BASIC>
7.7804892967926245

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
153.42960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-hydroxy-4,7-diisopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3689

> <NAME>
Ergocornine

> <CAS>
564-36-3

> <SYNONYMS>
12'-Hydroxy-2',5'-alpha-bis(1-methylethyl)ergotaman-3',6',18-trione; Ergocornin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 42 48  0  0  0  0            999 V2000
    1.0554   -8.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -8.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -7.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -8.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -6.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -6.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -5.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -3.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -5.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  2  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 13 42  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3690

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)

> <INCHI_KEY>
InChIKey=YDOTUXAWKBPQJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.175277896085085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
575.310769447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.311811306739158

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
575.6984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.711893609776439

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.6959932809536

> <JCHEM_PKA_STRONGEST_BASIC>
7.780497513320139

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
158.1076

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergocryptine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3690

> <NAME>
Ergocryptine

> <CAS>
511-09-1

> <SYNONYMS>
12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione; alpha-Ergocryptine; Ergocryptine-alpha; Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)â5'-(2-methylpropyl)-, (5'alpha)- (9CI)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 39 45  0  0  0  0            999 V2000
    0.3371   -8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -7.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401   -6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -8.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -6.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -6.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -5.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -6.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -5.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -3.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -5.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
 22 37  1  0  0  0  0
 24 38  1  0  0  0  0
 12 39  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3691

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N2C(=O)C(C)(NC(=O)C3CN(C)C4CC5=CNC6=CC=CC(=C56)C4=C3)OC2(O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)

> <INCHI_KEY>
InChIKey=BGHDUTQZGWOQIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35974126088264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
533.263819255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H35N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-4-methyl-5,8-dioxo-7-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.828904552048904

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
533.6187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.65426580991482

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695485603868692

> <JCHEM_PKA_STRONGEST_BASIC>
7.7804845304204955

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000002

> <JCHEM_REFRACTIVITY>
144.5444

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-hydroxy-7-isopropyl-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3691

> <NAME>
Ergovaline

> <CAS>
2873-38-3

> <SYNONYMS>
12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione; 12'-Hydroxy-2'-methyl-5'alpha-(1-methylethyl)-ergotaman-3',6',18-trione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 18 21  0  0  0  0            999 V2000
   -0.8455   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3692

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CC(C)=CC2C1CC1=CNC3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3

> <INCHI_KEY>
InChIKey=XJOOMMHNYOJWCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.593793458050932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.146998586

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaene

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.775077040666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
238.3275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.04669835575154

> <JCHEM_PKA_STRONGEST_BASIC>
8.403408694833802

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
76.0076

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3692

> <NAME>
Agroclavine

> <CAS>
548-42-5

> <SYNONYMS>
(6aR,10aR)-7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline; 6,8-Dimethyl-8,9-didehydroergoline; 7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline; 7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline (Agroclavine); 8,9-Didehydro-6,8-dimethyl-ergoline; 8,9-Didehydro-6,8-dimethylergoline; AGROCLAVIN; agroclavine-1

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212322D          

 42 47  0  0  0  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 32 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3693

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(C(=O)C2=C(O)C3=C(CC(C)OC3=O)C=C2C1=O)C1=C(OC)C(=O)C2=CC3=C(C(=O)OC(C)C3)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h7-10,33-34H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=WICHONPZVIYWIJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.06414153705741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
574.111126168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H22O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-8-{10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-1H,3H,4H,6H,9H-naphtho[2,3-c]pyran-8-yl}-7-methoxy-3-methyl-1H,3H,4H,6H,9H-naphtho[2,3-c]pyran-1,6,9-trione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.1279634099999996

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
574.4885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.480894253858972

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87880537755783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.193697185580163

> <JCHEM_POLAR_SURFACE_AREA>
179.79999999999998

> <JCHEM_REFRACTIVITY>
146.98279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-8-{10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3H,4H-naphtho[2,3-c]pyran-8-yl}-7-methoxy-3-methyl-3H,4H-naphtho[2,3-c]pyran-1,6,9-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3693

> <NAME>
Xanthomegnin

> <CAS>
1685-91-2

> <SYNONYMS>
Xanthomegnine

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 19 22  0  0  0  0            999 V2000
   -2.2715   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -3.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3694

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CC(CO)=CC2C1CC1=CNC3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3

> <INCHI_KEY>
InChIKey=DAVNRFCJMIONPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.518143529166906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.141913208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaen-4-yl}methanol

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.494305884

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
254.3269

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.051823986053765

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115992741472109

> <JCHEM_PKA_STRONGEST_BASIC>
7.966950639733776

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
77.78229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),3,9,12,14-pentaen-4-yl}methanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3694

> <NAME>
Elymoclavine

> <CAS>
548-43-6

> <SYNONYMS>
(7-Methyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)-methanol; 8,9-Didehydro-6-methylergoline-8-methanol

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 18 21  0  0  0  0            999 V2000
   -0.8455   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3696

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC2C(CC3=CNC4=CC=CC2=C34)N(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3

> <INCHI_KEY>
InChIKey=VLMZMRDOMOGGFA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.488498022559344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.16264865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.102702792

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
240.3434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.350714133254595

> <JCHEM_PKA_STRONGEST_BASIC>
9.012155443883788

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
75.2346

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3696

> <NAME>
Costaclavine

> <CAS>
436-41-9

> <SYNONYMS>
6,8-Dimethylergoline; Costaclavin; Epicostaclavin; Festuclavin; Festuclavine; Pyroclavin

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400472D          

 23 26  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    2.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3698

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C(O)C2(C)C3(CO3)C1OC1C=C(C)CCC21CO

> <INCHI_IDENTIFIER>
InChI=1/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
InChIKey=NFFRTZSZVQIMDJ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.437210329115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.1572885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.06412580500000041

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
324.3689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.014172798213298

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.513600004851

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8016340820030052

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
79.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3698

> <NAME>
3-Acetoxyscirpene-4,15-diol

> <CAS>
70402-13-0

> <SYNONYMS>
(3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400492D          

 23 26  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -1.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3699

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
InChIKey=IRXDUBNENLKYTC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22176088218522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.1572885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-0.06412580500000041

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
324.3689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.505241415439805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.975677325389725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.427785626626804

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
79.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3699

> <NAME>
Monoacetoxyscirpenol

> <CAS>
2623-22-5

> <SYNONYMS>
15-Acetoxyscirpen-3,4-diol; 15-Acetoxyscirpendiol; 15-Acetoxyscirpenol; 15-Acetylscirpenetriol; 15-Mono-O-acetylscirpenol; 15-O-Acetylscirpenetriol; 4-Deacetylanguidin; ANGUIDINE, DESACETYL(15-ACETOXYSCIRPENE-3,4-DIOL-BL5732); Deacetylanguidin; Desacetylanguidine

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400492D          

 24 27  0  0  0  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    1.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3700

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO

> <INCHI_IDENTIFIER>
InChI=1/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3

> <INCHI_KEY>
InChIKey=ADFIQZBYNGPCGY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55255945518992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.136553058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.5275714799999995

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
338.3524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.017315545011694

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.749202780547702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8416553622596945

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
80.7721

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3700

> <NAME>
Acetyldeoxynivalenol

> <CAS>
50722-38-8

> <SYNONYMS>
3-Acetyl don; 3-Acetyldeoxynivalenol; Dehydronivalenol monoacetate; Deoxynivalenol monoacetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 24 28  0  0  0  0            999 V2000
    2.2632   -4.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3702

> <DATABASE_NAME>
t3db

> <SMILES>
CC=CC(=O)OC1CC2OC3C=C(C)C4OC4C3(C)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3/b6-5+

> <INCHI_KEY>
InChIKey=LAQCZBYXNRANFU-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74854116340377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
332.162373878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',6'-trimethyl-4',9'-dioxaspiro[oxirane-2,13'-tetracyclo[8.2.1.0²,⁸.0³,⁵]tridecan]-6'-en-12'-yl but-2-enoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.2950977259999985

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
332.3909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7510854219665526

> <JCHEM_POLAR_SURFACE_AREA>
60.59

> <JCHEM_REFRACTIVITY>
86.6105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',6'-trimethyl-4',9'-dioxaspiro[oxirane-2,13'-tetracyclo[8.2.1.0²,⁸.0³,⁵]tridecan]-6'-en-12'-yl but-2-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3702

> <NAME>
Crotocin

> <CAS>
21284-11-7

> <SYNONYMS>
4-Isocrotonyloxy-7,8-epoxyscirp-9-ene; Antibiotic T

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400492D          

 22 25  0  0  0  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    1.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3703

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21CO

> <INCHI_IDENTIFIER>
InChI=1/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
InChIKey=DFPPNUOWRKIOKO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66271527856463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.162373878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.8548703419999987

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
308.3695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998075005717041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7996419924993647

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
78.7407

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3703

> <NAME>
15-Deacetylcalonectrin

> <CAS>
38818-66-5

> <SYNONYMS>
15-Decalonectrin; 15-Desacetylcalonectrin; 15-O-Deacetylcalonectrin

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 28 31  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3704

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11,13-16,23-24H,6-7H2,1-4H3

> <INCHI_KEY>
InChIKey=PIHGROVBUUNPDW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17190361145655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
396.142032366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11'-(acetyloxy)-3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-1.005442216666666

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
396.3885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.24316590145023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58059627962131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6420449221452804

> <JCHEM_POLAR_SURFACE_AREA>
131.89000000000001

> <JCHEM_REFRACTIVITY>
91.1311

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3704

> <NAME>
Diacetylnivalenol

> <CAS>
14287-82-2

> <SYNONYMS>
Anguidine deriv 4b,15-diacetoxy-3a,7a-dihydroxy-12,13-epoxytrichothec-9-en-8-one

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400482D          

 26 29  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3705

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
InChIKey=AUGQEEXBDZWUJY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.393128733340575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.167853186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3769996053333339

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
366.4055

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072307128184754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.641972862131988

> <JCHEM_POLAR_SURFACE_AREA>
94.59000000000002

> <JCHEM_REFRACTIVITY>
89.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacetoxyscirpenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3705

> <NAME>
Diacetoxyscirpenol

> <CAS>
2270-40-8

> <SYNONYMS>
4, 15-Diacetoxyscirpen-3-ol; 4,15-Di-O-acetylscirpenol; 4,15-Diacetoxyscirp-9-en-3-ol; 4,15-Diacetoxyscirpen-3-ol; 4,15-Diacetoxyscirpenol; 4alpha-hydroxy-12,13-epoxytrichothec-9-ene; ANG 66; Anguidin; Anguidine; Anguidine analog diacetoxyscirpenol; Diazetoxyskirpenol; NSC 141537; Scirp-9-ene-3alpha,4beta,15-triol, 4,15-diacetate; Scirpenetriol 4,15-diacetate; Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 25 28  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3706

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1CC(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-8-14(24-13(3)21)17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3

> <INCHI_KEY>
InChIKey=CVJVDRZXGYXIET-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56054010397443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
350.172938564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.067294286333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
350.4061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921548317000227

> <JCHEM_POLAR_SURFACE_AREA>
74.36000000000001

> <JCHEM_REFRACTIVITY>
88.0026

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3706

> <NAME>
Diacetylverrucarol

> <CAS>
2198-94-9

> <SYNONYMS>
4,15-Diacetylverrucarol; Trichothec-9-ene-4,15-diol, 12,13-epoxy-, diacetate

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 25 28  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3707

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3

> <INCHI_KEY>
InChIKey=XGCUCFKWVIWWNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1596744193798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
354.13146768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.4465676269999999

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
354.3518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21288169934757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49193641154324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.843674494254265

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000001

> <JCHEM_REFRACTIVITY>
81.9796

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusarenon-X

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3707

> <NAME>
Fusarenon-X

> <CAS>
23255-69-8

> <SYNONYMS>
3alpha,7alpha,15-Trihydroxy-4beta-acetoxy-12,13-epoxytrichothec-9-en-8-one; Fusarenon; Fusarenone X; FusX; Trichothec-9-en-8-one, 12,13-epoxy-3.alpha.,4.beta.,7.beta.,15-tetrahydroxy-, 4-acetate

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 27 30  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3708

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3

> <INCHI_KEY>
InChIKey=TVZHDVCTOCZDNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30237639722675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.162767808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.8538114616666654

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
382.4049

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.598802152116285

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059188090954574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800231608972485

> <JCHEM_POLAR_SURFACE_AREA>
114.82000000000002

> <JCHEM_REFRACTIVITY>
90.6152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3708

> <NAME>
Neosolaniol

> <CAS>
36519-25-2

> <SYNONYMS>
Neozolaniol; Solaniol; Solaniol (sesquiterpene); Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 38 42  0  0  0  0            999 V2000
    7.2805   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840   -1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0949   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156   -1.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7508   -2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515   -3.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3134   -4.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666   -5.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -5.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -6.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -5.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -4.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -4.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072   -2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -4.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -4.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374   -2.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359   -2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593   -2.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -5.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -4.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5279   -2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058   -3.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3709

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1OCCC(C)C(O)C(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=C1)C3(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6+

> <INCHI_KEY>
InChIKey=NSFWWJIQIKBZMJ-KQQUZDAGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.55464744042429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
532.267232878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H40O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12'-hydroxy-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',18',20'-triene-11',22'-dione

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.284845258999999

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
532.6225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456350248358898

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473109505245144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038598266164416

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000001

> <JCHEM_REFRACTIVITY>
139.0097

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12'-hydroxy-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',18',20'-triene-11',22'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3709

> <NAME>
Roridin A

> <CAS>
14729-29-4

> <SYNONYMS>
Roridan A; Roridin a; Roridine A

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 38 43  0  0  0  0            999 V2000
    8.2532   -0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9061   -3.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -3.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5284   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086   -3.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2865   -2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0796   -2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   -2.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2148   -3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1864   -4.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5173   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9487   -5.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1230   -5.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4926   -4.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1673   -5.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -4.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202   -1.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738   -3.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235   -5.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7277   -5.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258   -6.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012   -1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
  4 33  1  0  0  0  0
 27 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3710

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1OCCC2(C)OC2C(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=C1)C3(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-17-9-10-28-15-34-25(32)24-26(3,38-24)11-12-33-19(18(2)30)7-5-6-8-23(31)37-20-14-22(36-21(28)13-17)29(16-35-29)27(20,28)4/h5-8,13,18-22,24,30H,9-12,14-16H2,1-4H3/b7-5+,8-6-

> <INCHI_KEY>
InChIKey=XZWOQFZHIMDODQ-YMBWGVAGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.07269183976007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
530.251582814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H38O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18'-(1-hydroxyethyl)-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',23'-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.2144550603333313

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
530.6066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.451761727891775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0385994202201374

> <JCHEM_POLAR_SURFACE_AREA>
116.35000000000001

> <JCHEM_REFRACTIVITY>
136.9841

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18'-(1-hydroxyethyl)-5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',23'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3710

> <NAME>
Roridin D

> <CAS>
14682-29-2

> <SYNONYMS>
7'-Deoxo-2'-deoxy-2',3'-epoxy-7'-(1-hydroxyethyl)verrucarin A; Roridin-D

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 17 20  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3713

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CCC(C)(C33CO3)C2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3

> <INCHI_KEY>
InChIKey=LZAJKCZTKKKZNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.583064839920596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
234.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7694196953333323

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
234.334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9211986882771614

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
66.453

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3713

> <NAME>
Scirpene

> <CAS>
37133-74-7

> <SYNONYMS>
12,13-epoxy- trichothec-9-ene

> <TYPES>
Organic Compound; Ether; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400502D          

 21 24  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3714

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O

> <INCHI_IDENTIFIER>
InChI=1/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3

> <INCHI_KEY>
InChIKey=ZAXZBJSXSOISTF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.83314767583139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
298.141638436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.736062282333334

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
298.3316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.18423830537693

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.961030883549615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8036082485460163

> <JCHEM_POLAR_SURFACE_AREA>
102.68

> <JCHEM_REFRACTIVITY>
72.3122

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3714

> <NAME>
Toxin T2 tetrol

> <CAS>
34114-99-3

> <SYNONYMS>
12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol; T 2 Toxin tetraol; T-2 Tetraol; T-2 Tetraol toxin; T-2 Tetrol; T2 tetrol; Toxin T 2 tetraol; Toxin T 4; Toxin t2 tetrol

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 29 32  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3715

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(OC(C)=O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3

> <INCHI_KEY>
InChIKey=YWQOKOBRSAAKTG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70799618160409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
408.178417872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10',11'-bis(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.8181250156666671

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
408.4422

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.930786787117016

> <JCHEM_POLAR_SURFACE_AREA>
100.66000000000003

> <JCHEM_REFRACTIVITY>
98.2512

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',11'-bis(acetyloxy)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3715

> <NAME>
Triacetoxyscirpenol

> <CAS>
4297-61-4

> <SYNONYMS>
3-Acetyl DAS; 3alpha,4beta,15-Triacetoxy-12,13-epoxytrichothec-9-ene; Acetylanguidine; Anguidine, acetyl(triacetoxyscirpene); Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, triacetate, (3alpha,4beta)- (9CI); Trichothec-9-ene-3alpha,4beta,15-triol, 12,13-epoxy-, triacetate

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 21 24  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3716

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1CC2OC3C=C(C)CCC3(C)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
InChIKey=HNEGCRMUYSKRRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.6359718282186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
292.167459256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.9069400326666648

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
292.3701

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9215609741474178

> <JCHEM_POLAR_SURFACE_AREA>
48.06

> <JCHEM_REFRACTIVITY>
77.0764

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3716

> <NAME>
Trichodermin

> <CAS>
4682-50-2

> <SYNONYMS>
12,13-Epoxytrichothec-9-en-4-ol acetate; Trichoderonin; Trichothec-9-en-4-ol, 12,13-epoxy-, acetate; Trichothec-9-en-4beta-ol, 12,13-epoxy-,, acetate; Trichothec-9-en-4beta-ol, 12,13-epoxy-,, acetate (8CI)

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 18 21  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3717

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
InChIKey=XSUVNTHNQMGPIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.40031362678774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
250.15689457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-ol

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4658146223333326

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
250.3334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.503774641384016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015848971858631

> <JCHEM_POLAR_SURFACE_AREA>
41.989999999999995

> <JCHEM_REFRACTIVITY>
67.92490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3717

> <NAME>
Trichodermol

> <CAS>
2198-93-8

> <SYNONYMS>
(4-beta)-12,13-Epoxytrichothec-9-en-4-ol; 12,13-Epoxytrichothec-9-en-4-beta-ol; Roridin C; Trichothec-9-en-4-ol, 12,13-epoxy-, (4-beta)- (9CI)

> <TYPES>
Organic Compound; Ether; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 24 27  0  0  0  0            999 V2000
    2.2632   -4.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3718

> <DATABASE_NAME>
t3db

> <SMILES>
CC=CC(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5+

> <INCHI_KEY>
InChIKey=LJWZOKOFCBPNAG-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91969413308411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
332.162373878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',5'-trimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl but-2-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.6159180063333327

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
332.3909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.61211298449335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9143193316617473

> <JCHEM_POLAR_SURFACE_AREA>
65.13000000000001

> <JCHEM_REFRACTIVITY>
88.0908

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',5'-trimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl but-2-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3718

> <NAME>
Trichothecin

> <CAS>
6379-69-7

> <SYNONYMS>
12,13-Epoxy-4-((1-oxo-2-butenyl)oxy)trichothec-9-en-8-one; 12,13-Epoxy-4-hydroxytrichothec-9-en-8-one crotonate; Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, crotonate; Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, crotonate (8CI); Trichothecine

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 19 22  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 16  1  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3719

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC(O)C(C)(C33CO3)C2(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3

> <INCHI_KEY>
InChIKey=BURHPZJXARNGQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.538382412979804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
264.136159128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-hydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.7985312609999994

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
264.3169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.26534859553935

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.502887776517248

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0161605073182445

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
68.6181

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11'-hydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3719

> <NAME>
Trichothecolone

> <CAS>
2199-06-6

> <SYNONYMS>
(4beta)-12,13-Epoxy-4-hydroxytrichothec-9-en-8-one

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 36 40  0  0  0  0            999 V2000
    7.2691   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4743   -0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2711   -1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0807   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004   -1.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5114   -2.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2372   -3.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393   -3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -4.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -5.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -6.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8315   -5.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0193   -4.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -5.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -5.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189   -4.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935   -4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -4.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -2.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -2.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327   -1.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -5.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -4.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 23 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3720

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)C1O)C2(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5+

> <INCHI_KEY>
InChIKey=NLUGUZJQJYVUHS-YDFGWWAZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.63160925947398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
502.220282686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H34O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',18',20'-triene-11',17',22'-trione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5549805999999995

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
502.5535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47766785659896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.902068079523615

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000003

> <JCHEM_REFRACTIVITY>
128.51369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12'-hydroxy-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',18',20'-triene-11',17',22'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3720

> <NAME>
Verrucarin A

> <CAS>
3148-09-2

> <SYNONYMS>
Muconomycin A; Spiro(16,18-methano-1H,3H,23H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-17(18H),2'-oxirane)-3,9,14-trione, 4,5,6,7,16,16a,19a,22-octahydro-4-hydroxy-5,16a,21-trimethyl-, stereoisomer; VER A; Verrucarin a; Verrucarin A (8CI); Verrucarin A (8CI)(9CI)

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 35 39  0  0  0  0            999 V2000
    7.1376    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -1.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -2.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109   -2.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6958   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5103   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750   -0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815   -1.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0646   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7165   -2.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5249   -3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7458   -3.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -3.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -3.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803   -4.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414   -3.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577   -3.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216   -2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -1.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -3.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826   -1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530   -2.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
  4 33  1  0  0  0  0
 27 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3722

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)=CC(=O)OCC2(CC1)C4(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13-

> <INCHI_KEY>
InChIKey=GXCGYHWSYNQVHU-XAUBONOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.22352922331061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
484.209718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H32O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',17',22'-trione

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.535591788999999

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
484.5382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.476469394705845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9205846388510976

> <JCHEM_POLAR_SURFACE_AREA>
100.66000000000001

> <JCHEM_REFRACTIVITY>
127.92519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',17',22'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3722

> <NAME>
Verrucarin J

> <CAS>
4643-58-7

> <SYNONYMS>
2',3'-Didehydro-2'-deoxyverrucarin A; Muconomycin B; Verrucarin j; Verrucarin J, stereoisomer

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 19 22  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 15  1  0  0  0  0
  9 16  1  0  0  0  0
  8 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3723

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC(O)C(C)(C33CO3)C2(CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3

> <INCHI_KEY>
InChIKey=ZSRVBNXAPSQDFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.27489301891116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
266.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-ol

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.18504346566666627

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
266.3328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.12036524594129

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.378574455682735

> <JCHEM_PKA_STRONGEST_BASIC>
-2.801570825657776

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
69.6996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3723

> <NAME>
Verrucarol

> <CAS>
2198-92-7

> <SYNONYMS>
(4beta)-12,13-Epoxytrichothec-9-ene-4,15-diol; 4beta,15-Dihydroxy-12,13-epoxytrichothec-9-ene

> <TYPES>
Organic Compound; Ether; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051417012D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3724

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

> <INCHI_KEY>
InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.417210188885983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
119.021857653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-nitropropanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.2654693123333335

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
119.0761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.912571711930665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.300674323998963

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
23.3716

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-nitropropionic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3724

> <NAME>
Bovinocidin

> <CAS>
504-88-1

> <SYNONYMS>
3-Nitro-1-propionate; 3-Nitro-Propanoic acid; 3-Nitro-Propionic acid; 3-Nitropropanoate; 3-Nitropropionate; 3-Nitropropionic acid; 3-Nitropropionic acid, 8CI; 3-NP acid; 3-NPA; 504-88-1 (FREE ACID); beta -nitropropionic acid; beta-Nitropropanoate; beta-Nitropropanoic acid; beta-Nitropropionic acid; BNP; Hiptagenic acid; Nitropropionic acid, beta; NSC 64266; Propanoic acid, 3-nitro- (9CI)

> <TYPES>
Organic Compound; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212362D          

 23 27  0  0  0  0            999 V2000
    6.9148    2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3725

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2C3=C(C(O)CC3)C(=O)OC2=C2C3C=COC3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=WYIWLDSPNDMZIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.945331535994015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaen-18-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.0208531973333332

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
314.2895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279687483824581

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1138646945751267

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
79.40740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1,4,9,11,13(17)-pentaen-18-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3725

> <NAME>
Aflatoxicol

> <CAS>
29611-03-8

> <SYNONYMS>
(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one; Aflatoxin Ro

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241204212D          

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pb  0  2  0  0  0  0  0  0  0  0  0  0
    5.5759    0.7279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8615    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.7279    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1470    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.5529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8615    1.9654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4325    1.9654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.9221    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.7471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.9221    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5759   -1.7471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  8   1   2   2  -1   8  -1  10   1  11  -1  13   1  14  -1  16   1
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
T3D0334

> <DATABASE_NAME>
t3db

> <SMILES>
[Pb++].[O-]C1=C(C([O-])=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O8.Pb/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;/q;+2/p-2

> <INCHI_KEY>
InChIKey=WETZJIOEDGMBMA-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
16.956083834371924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
450.952999873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6HN3O8Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-lead(2+) ion 2,4,6-trinitrobenzene-1,3-bis(olate)

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.186067740666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
450.3

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3704626508870783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2526646232323166

> <JCHEM_PKA_STRONGEST_BASIC>
-8.230710547661833

> <JCHEM_POLAR_SURFACE_AREA>
183.57999999999998

> <JCHEM_REFRACTIVITY>
73.09449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-lead(2+) ion 2,4,6-trinitrobenzene-1,3-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0334

> <NAME>
Lead styphnate

> <CAS>
15245-44-0

> <SYNONYMS>
Lead 2,4,6-trinitro-m-phenylene dioxide; Lead 2,4,6-trinitrobenzene-1,3-diolate; Lead 2,4,6-trinitroresorcinate; Lead styphnic acid; Lead trinitroresorcinate

> <TYPES>
Inorganic Compound; Lead Compound; Organic Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241212382D          

 26 30  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 24  1  0  0  0  0
  5 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3729

> <DATABASE_NAME>
t3db

> <SMILES>
OC1CC(=O)C2=C(O)C=CC3=C2C1C1(O)CCC(=O)C2=C(O)C=CC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2

> <INCHI_KEY>
InChIKey=GJIALGLHOBXNAT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22222536241434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
352.094688244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4,9,12a-tetrahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylene-3,10-dione

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.8796728243333336

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
352.3374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.118538263356914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43977445977863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.030320477220763

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
92.65419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,9,12a-tetrahydroxy-2,11,12,12b-tetrahydro-1H-perylene-3,10-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3729

> <NAME>
Altertoxin-1

> <CAS>
56258-32-3

> <SYNONYMS>
Altertoxin I; Altertoxin-I

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212382D          

 37 40  0  0  0  0            999 V2000
   -3.7861   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -4.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  2  0  0  0  0
  9 36  1  0  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3730

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC(O)C1C(O)C2=C(CC(CC3=C1C(=O)OC3=O)C(O)C1CC=CC(=O)O1)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3

> <INCHI_KEY>
InChIKey=ZJTBTDVZNGBSNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
52.075135738164164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
518.178811802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H30O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-10-[hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]-3-(1-hydroxyheptyl)-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.3771596576666663

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
518.5098

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.875998901144953

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.081681276877635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8991579294717322

> <JCHEM_POLAR_SURFACE_AREA>
173.73

> <JCHEM_REFRACTIVITY>
126.16609999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rubratoxin B

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3730

> <NAME>
Rubratoxin B

> <CAS>
21794-01-4

> <SYNONYMS>
Rubratoxin; Rubratoxin b

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212392D          

 37 40  0  0  0  0            999 V2000
   -3.7861   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -4.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -3.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6026   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508   -3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    0.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  2  0  0  0  0
  9 36  1  0  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3731

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC(O)C1C(O)C2=C(CC(CC3=C1C(=O)OC3O)C(O)C1CC=CC(=O)O1)C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3

> <INCHI_KEY>
InChIKey=XOEFANNJIKAWGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
52.800797820607855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
520.194461866

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H32O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,13-dihydroxy-10-[hydroxy(6-oxo-3,6-dihydro-2H-pyran-2-yl)methyl]-2-(1-hydroxyheptyl)-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,15-trione

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.8374377413333325

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
520.5257

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.982571728341536

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.818870700637414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8988760446550055

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
126.96669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rubratoxin A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3731

> <NAME>
Rubratoxin A

> <CAS>
22467-31-8

> <SYNONYMS>
10-((3,6-Dihydro-6-oxo-2H-pyran-2-yl)hydroxymethyl)-4,5,8,9,10,11-hexahydro-4,8-dihydroxy-5-(1-hydroxyheptyl)-1H-cyclonona(1,2-c:5,6-c')difuran-1,3,6-trione; 5-19-08-00329 (Beilstein Handbook Reference); Rubratoxin; Rubratoxin a

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212392D          

 45 54  0  0  0  0            999 V2000
   11.5322    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3235   -0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941    1.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    2.2954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -0.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 19 38  1  0  0  0  0
 27 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 18 42  1  0  0  0  0
 14 43  1  0  0  0  0
 13 44  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3732

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C22OC2C1O)C1OC(C)(C)C2CC3C(=C)CC5=C(Cl)C=C6NC4=C1C6=C5C23O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3

> <INCHI_KEY>
InChIKey=JDUWHZOLEDOQSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.98215693106961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
633.285715852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H44ClNO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.320850389666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
634.201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.244292664582819

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.726915026466788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.429814488888744

> <JCHEM_POLAR_SURFACE_AREA>
107.47000000000001

> <JCHEM_REFRACTIVITY>
168.94620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penitrem A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3732

> <NAME>
Penitrem A

> <CAS>
12627-35-9

> <SYNONYMS>
Penitrem a; penitrem A; Tremortin; Tremortin A

> <TYPES>
Organic Compound; Organochloride; Ether; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212392D          

 43 52  0  0  0  0            999 V2000
   11.5322    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3235   -0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941    1.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.7908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 28 36  1  0  0  0  0
 20 36  1  0  0  0  0
 35 37  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 18 40  1  0  0  0  0
 14 41  1  0  0  0  0
 13 42  1  0  0  0  0
  5 43  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3733

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C22OC2C1O)C1OC(C)(C)C2CC3C2C2=C(CC3=C)C=CC3=C2C1=C4N3

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3

> <INCHI_KEY>
InChIKey=CRPJNVUYZRFGAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
67.60605503093407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
583.329773555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H45NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.756595021333334

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MASS>
583.7569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.414904365472658

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.799052627277675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.601193183448812

> <JCHEM_POLAR_SURFACE_AREA>
87.24000000000001

> <JCHEM_REFRACTIVITY>
162.78910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3733

> <NAME>
Penitrem B

> <CAS>
11076-67-8

> <SYNONYMS>
Tremortin B

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212392D          

 43 51  0  0  0  0            999 V2000
   11.5322    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1985    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9279   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941    1.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218    1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    2.2954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3235   -0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 18 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 17 40  1  0  0  0  0
 13 41  1  0  0  0  0
 12 42  1  0  0  0  0
  5 43  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3734

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C2=CC1O)C1OC(C)(C)C2CC3C2C2=C5C(NC4=C15)=CC(Cl)=C2CC3=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3

> <INCHI_KEY>
InChIKey=BVVRIERIEDMORG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
69.6904593929349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
601.295886608

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H44ClNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.715745096000002

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MASS>
602.203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.027413250915632

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.42088155941217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3536229414882666

> <JCHEM_POLAR_SURFACE_AREA>
74.71000000000001

> <JCHEM_REFRACTIVITY>
169.37240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-(prop-1-en-2-yl)-10,31-dioxa-17-azanonacyclo[24.4.2.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁶,³⁰.0¹⁸,²⁹.0²¹,²⁸.0²⁴,²⁷]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3734

> <NAME>
Penitrem C

> <CAS>
37318-84-6

> <SYNONYMS>
12-chloro-14b,14c,17,17-tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-2,3,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-4bh-7,8-(epoxymethano)chromeno[5',6':6,7]indeno[1,2-b]cyclobuta[5,6]benzo[1,2-e]indole-3,4b-diol; 12-Chloro-2-isopropenyl-14b,14c,17,17-tetramethyl-10-methylene-2,3,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-4bH-7,8-(epoxymethano)chromeno[5',6':6,7]indeno[1,2-b]cyclobuta[5,6]benzo [1,2-e]indole-3,4b-diol

> <TYPES>
Organic Compound; Organochloride; Ether; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212452D          

 25 29  0  0  0  0            999 V2000
   -4.3164    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626   -2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3736

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=C(O)N2C(C3C(CC4=C5C(NC=C35)=CC=C4)C2(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3

> <INCHI_KEY>
InChIKey=RLOAZVAJNNPPDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22492717210699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
336.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),5,11(18),12,14-pentaen-4-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0807009502777674

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
336.3844

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.307920560390048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.56051390673862

> <JCHEM_PKA_STRONGEST_BASIC>
2.0036467714060624

> <JCHEM_POLAR_SURFACE_AREA>
73.4

> <JCHEM_REFRACTIVITY>
103.9978

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0²,⁹.0³,⁷.0¹⁵,¹⁸]octadeca-1(17),5,11(18),12,14-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3736

> <NAME>
Cyclopiazonic acid

> <CAS>
18172-33-3

> <SYNONYMS>
.alpha.-Cyclopiazonic acid; 10-Acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one; alpha-Cyclopiazonate; alpha-Cyclopiazonic acid; CPA; Cyclopiazonate

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400422D          

 36 37  0  0  0  0            999 V2000
    5.3693    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5689   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   -1.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803   -4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615   -3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1478   -3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -4.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    4.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   -4.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    4.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687    4.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9014   -4.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5292    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0491   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -2.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -1.4391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 34 11  1  0  0  0  0
 35 12  1  0  0  0  0
 36 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3737

> <DATABASE_NAME>
t3db

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/[H])C1=C(C)C(OC)=CC(=O)O1)/C(/[H])=C(\[H])/C(/C)=C(\[H])C1(C)OC(C)C(C)(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+

> <INCHI_KEY>
InChIKey=JLSVDPQAIKFBTO-USJRQALFNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46314193988334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.204238692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E,3E,5E,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
2.4590114166666655

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
402.4807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.027781536676851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600983692839542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.662280515270547

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
118.01279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E,7E)-8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraen-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3737

> <NAME>
Citreoviridin A

> <CAS>
25425-12-1

> <SYNONYMS>
Citreoviridin a; Citreoviridine; Citreoviridine a

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212462D          

 12 11  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3738

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=CC(O)=O)C(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/b6-4-

> <INCHI_KEY>
InChIKey=VOUGEZYPVGAPBB-XQRVVYSFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.212254630389133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.0347243956666672

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
170.1626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2046992558090825

> <JCHEM_PKA_STRONGEST_BASIC>
-4.951998160526113

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
43.8815

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3738

> <NAME>
Penicillic acid

> <CAS>
90-65-3

> <SYNONYMS>
3-Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid; 3-Methoxy-5-methyl-4-oxohexa-2,5-dienoic acid; Kyselina penicilova; PA; Pencillic acid; Penicillate

> <TYPES>
Organic Compound; Ether; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 10041416502D          

 57 60  0  0  0  0            999 V2000
   -0.3536   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    1.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7836    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -2.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -2.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3536   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -2.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0686   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0686    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    1.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -1.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2136   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3536    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 50  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 27  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  1  0  0  0
 21 22  1  0  0  0  0
 22 50  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 48  2  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 49  2  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 56  2  0  0  0  0
 52 57  1  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 54 55  1  0  0  0  0
 54 57  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3740

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)[C@H]1OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/s2

> <INCHI_KEY>
InChIKey=GYSCAQFHASJXRS-JTPGOKIJNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
83.03586101676395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
783.409480437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H57N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
7.270860792

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MASS>
783.9488

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27859947844779

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.801215828238643

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9747143786190895

> <JCHEM_POLAR_SURFACE_AREA>
139.82999999999998

> <JCHEM_REFRACTIVITY>
213.46889999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beauvericin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3740

> <NAME>
Beauvericin

> <CAS>
26048-05-5

> <SYNONYMS>
1,7,13-Trioxa-4,10,16-triazacyclooctadecane, cyclic peptide deriv.; Cyclo(D-.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl-D-.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl-D-.alpha.-hydroxyisovaleryl-N-methyl-L-phenylalanyl); cyclo(D-alpha-Hydroxyisovaleryl-L-N-methyl-Phe)3

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Protein; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212472D          

 13 13  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3741

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC1=CN=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=DGMPVYSXXIOGJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.6665813917763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butylpyridine-2-carboxylic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.096355931952567

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1307683233465315

> <JCHEM_PKA_STRONGEST_BASIC>
5.857842461320446

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
49.62950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusaric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3741

> <NAME>
Fusaric Acid

> <CAS>
536-69-6

> <SYNONYMS>
5-Butyl-2-pyridinecarboxylic acid; 5-Butyl-2-pyridinedicarboxylic acid; 5-Butyl-pyridine-2-carboxylic acid; 5-Butyl-pyridine-2-carboxylic acid (fusaric acid); 5-Butylpicolinic acid; 5-Butylpyridine-2-carboxylic acid; 5-Butylpyridine-3-carboxylic acid; 5-n-Butylpyridine-2-carboxylic acid; Calcium fusarate; Fusarate; fusaric acid; Fusaric acid; Fusarinic acid; Picolinic acid, 5-butyl- (8CI)

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212472D          

 42 47  0  0  0  0            999 V2000
    4.8127    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    3.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164   -1.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -1.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -0.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0525   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    0.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    2.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    1.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 31 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3742

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1OCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3

> <INCHI_KEY>
InChIKey=ACGHJVZDNQZJOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28339016808463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
579.294450681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23-hydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
4.433178663333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
579.6838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.810981517905557

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.125312516887636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.025524065680119

> <JCHEM_POLAR_SURFACE_AREA>
102.7

> <JCHEM_REFRACTIVITY>
156.90160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23-hydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3742

> <NAME>
Fumitremorgin A

> <CAS>
12626-18-5

> <SYNONYMS>
Fumitremorgin a

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 38 42  0  0  0  0            999 V2000
    5.0480   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  0  0  0  0
 11 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3745

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC2=C(CC3(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C34C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3

> <INCHI_KEY>
InChIKey=PBXNNDFKPQPJBB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.910635967965916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
526.220282686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H34O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7a,11b-dihydroxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.5050752239999983

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
526.5749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.756136782456121

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.496045503460596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3658431139009384

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
140.3431

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a,11b-dihydroxy-5a,8,8,11a-tetramethyl-3-(3,4,5-trimethoxyphenyl)-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3745

> <NAME>
Territrem B

> <CAS>
70407-20-4

> <SYNONYMS>
4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxy-phenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,5H-7,10-dioxa-benzo[a]anthracene-1,11-dione; Territrem b; Territreme B

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 37 41  0  0  0  0            999 V2000
    5.0480   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3747

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC2=C(CC3(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C34C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O9/c1-24(2)8-7-21(29)26(4)27(24,32)10-9-25(3)28(26,33)14-16-18(37-25)13-17(36-23(16)31)15-11-19(34-5)22(30)20(12-15)35-6/h7-8,11-13,30,32-33H,9-10,14H2,1-6H3

> <INCHI_KEY>
InChIKey=FTTNXWIFPFEOQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.734272704304296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
512.204632622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H32O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7a,11b-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8,11a-tetramethyl-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.3591811679999997

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
512.5483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.015428024930861

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.495914502620671

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3658431139009384

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
135.86079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a,11b-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8,11a-tetramethyl-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3747

> <NAME>
Territrem C

> <CAS>
89020-33-7

> <SYNONYMS>
4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,5-dimethoxy-4-hydroxyphenyl)-4H,11H-naphtho(2.1-b)pyrano(3,4-e)pyran-1,11(5H)-dione

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400402D          

 36 38  0  0  0  0            999 V2000
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029    0.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4029   -2.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    1.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    0.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -1.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 28 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
 31  7  1  0  0  0  0
 32  8  1  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3749

> <DATABASE_NAME>
t3db

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/[H])C1=C(C)C(OC)=CC(=O)O1)/C(/[H])=C(\[H])C1OC2OC(CC)C(C)(O)C2(C)C1O

> <INCHI_IDENTIFIER>
InChI=1/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+

> <INCHI_KEY>
InChIKey=GPXPJKFETRLRAS-BGSVYHRFNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.879005880217704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
418.199153314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E,3E,5E)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.4787235536666654

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
418.4801

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.826561112722434

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.128864039700943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4783775545859985

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
116.2172

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E)-6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3749

> <NAME>
Asteltoxin

> <CAS>
79663-49-3

> <SYNONYMS>
Ev-toxin

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 33 35  0  0  0  0            999 V2000
    1.1313   -2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339   -4.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848   -6.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -6.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -5.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   -6.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966   -6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
  8 27  1  0  0  0  0
  6 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3750

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1OC2(C)C(OC(C)=O)C1(C)OC(C=CC=CC=CC1=C(C)C(OC)=CC(=O)O1)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+

> <INCHI_KEY>
InChIKey=QXCOFYWOWZJFEA-YIDQAKLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.315505038682275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
460.209718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-4-hydroxy-3-[6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
2.5531159653333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
460.5168

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.9124340730191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7119013364614455

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
125.5026

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-4-hydroxy-3-[6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3750

> <NAME>
Aurovertin B

> <CAS>
55350-03-3

> <SYNONYMS>
aurovertin b; Aurovertin b; Aurovertin-B

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 34 36  0  0  0  0            999 V2000
    7.4907   -0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0803    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4921    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157   -0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -3.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -0.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  3  1  4  0  0  0
 11 12  2  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 19 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3751

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=O)OC(C=CC=CC=CC2OC3(C)C(OC(C)(C3OC(C)=O)C2O)C(C)O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10-

> <INCHI_KEY>
InChIKey=UKPVUEBWITXZRF-CDIKDJIESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.54637515428587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
476.204632622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-7-(1-hydroxyethyl)-3-[6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
1.400258628333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
476.5162

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.421674973618348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.898585052767586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.05785121089147

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
126.94109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-7-(1-hydroxyethyl)-3-[6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3751

> <NAME>
Aurovertin D

> <CAS>
65256-31-7

> <SYNONYMS>
3-O-Acetyl-1,4:2,6-dianhydro-1-(1-hydroxyethyl)-6-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-1,3,5-hexatrien-1-yl]-2,4-dimethylhexitol; 6-(6-(8-(acetyloxy)-4-hydroxy-7-(1-hydroxyethyl)-1,5-dimethyl-2,6-dioxabicyclo(3.2.1)oct-3-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-2H-Pyran-2-one

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 32 36  0  0  0  0            999 V2000
    3.0318    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    0.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    0.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    2.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    2.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    0.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    2.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 11 14  2  0  0  0  0
 14 17  1  0  0  0  0
 21 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  1 26  2  0  0  0  0
  7 27  1  0  0  0  0
 16 28  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3752

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC2=C(CC3(O)C(CCC4(O)CC=CC(=O)C34)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O8/c1-29-16-6-5-13(10-19(16)30-2)17-11-18-14(22(26)32-17)12-24(28)20(31-18)7-9-23(27)8-3-4-15(25)21(23)24/h3-6,10-11,20-21,27-28H,7-9,12H2,1-2H3

> <INCHI_KEY>
InChIKey=PNHIMPBISRQKHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.792505582360526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
440.147117744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.0831818430000006

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
440.4426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.679734529244932

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.679877115267272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1537374514453296

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
115.87099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)-7a,11b-dihydroxy-5a,6,7,8,11a,12-hexahydro-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3752

> <NAME>
Arisugacin A

> <CAS>
167114-89-8

> <SYNONYMS>
(4aR,6aR,12aS,12bS)-9-(3,4-Dimethoxyphenyl)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione; 9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,5H-7,10-dioxa-benzo[a]anthracene-1,11-dione

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400452D          

 10 10  0  0  0  0            999 V2000
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  4  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3753

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)=NC1OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C6H7NO3/c1-4(8)7-5-2-3-6(9)10-5/h2-3,5H,1H3,(H,7,8)

> <INCHI_KEY>
InChIKey=HUSDLVGPEKVWAL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.990713637260011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
141.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-oxo-2,5-dihydrofuran-2-yl)ethanimidic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.7039605803333333

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
141.1247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.51663987921918

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.564901124556345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8366488483879436

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
33.900299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-oxo-2H-furan-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3753

> <NAME>
Butenolide

> <CAS>
16275-44-8

> <SYNONYMS>
4-acetamido-4-Hydroxy-2-butenoic acid gamma-lactone; 4-Acetamido-4-hydroxy-2-butenoic acid-.gamma.-lactone; 4-Acetamido-4-hydroxy-2-butenoic acid-gamma-lactone; 5-acetamido-2(5)-Furanone; Acetamide, N-(2,5-dihydro-5-oxo-2-furanyl)-, (from Fusarium nivale); Acetamide, N-(2,5-dihydro-5-oxo-2-furyl)- (8CI); Acetamido-4-hydroxy-2-butenoic acid-Y-lactone

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 41 47  0  0  0  0            999 V2000
   -1.7993    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -1.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -0.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1527    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    3.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    3.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    1.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    1.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    2.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.2749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -1.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 12 37  1  0  0  0  0
 18 38  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3754

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC2=C1OC1=C(O)C=CC(=C1)C(O)C13SSC4(C(O)C5=COC=CC(OC2=O)C5N4C1=O)C(=O)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-9-8-16-19(14)29(27)25(35)26(28,40-41-27)21(31)12-6-7-15(30)18(10-12)38-20-13(23(33)39-16)4-3-5-17(20)36-2/h3-11,16,19,21-22,30-32H,1-2H3

> <INCHI_KEY>
InChIKey=VASYTSFNISZKEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.855605736631574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
598.071586314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H22N2O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20,24,32-trihydroxy-16-methoxy-29-methyl-6,10,18-trioxa-26,27-dithia-2,29-diazaheptacyclo[23.2.2.1¹,⁴.1²,²⁵.1¹⁹,²³.0³,⁹.0¹²,¹⁷]dotriaconta-4,7,12(17),13,15,19,21,23(31)-octaene-11,28,30-trione

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9364601976666678

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
598.601

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.755424597925447

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.348444435295983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.665327516203969

> <JCHEM_POLAR_SURFACE_AREA>
155.3

> <JCHEM_REFRACTIVITY>
145.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,24,32-trihydroxy-16-methoxy-29-methyl-6,10,18-trioxa-26,27-dithia-2,29-diazaheptacyclo[23.2.2.1¹,⁴.1²,²⁵.1¹⁹,²³.0³,⁹.0¹²,¹⁷]dotriaconta-4,7,12(17),13,15,19,21,23(31)-octaene-11,28,30-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3754

> <NAME>
Emestrin

> <CAS>
97816-62-1

> <SYNONYMS>
(1R,3S,9S,23S,24R,34R)-19,23,34-Trihydroxy-15-methoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.11,4.12,24.112,16.118,22.03,9]tetratriaconta-4,7,12(33),13,15 ,18(32),19,21-octaene-11,29,31-trione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051417052D          

 20 22  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3755

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

> <INCHI_KEY>
InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.57511755920581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.821431499

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.291031378388995

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.286292674874626

> <JCHEM_PKA_STRONGEST_BASIC>
-5.359786679140307

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
72.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emodin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3755

> <NAME>
Emodin

> <CAS>
518-82-1

> <SYNONYMS>
1,3, 8-Trihydroxy-6-methyl-9,10-anthraquinone; 1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione, 9CI; 1,3,8-Trihydroxy-6-methylanthra-9,10-quinone; 3-Methyl-1,6,8-trihydroxyanthraquinone; 4,5,7-Trihydroxy-2-methylanthraquinone; 6-Methyl-1,3,8-trihydroxy-9,10-anthracenedione; 6-Methyl-1,3,8-trihydroxyanthraquinone; 9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl- (9CI); Archin; Emodol; Frangula emodin; Frangulic acid; Frangulinic acid; Rheum-emodin; Schuttgelb

> <TYPES>
Organic Compound; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241204212D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0337

> <DATABASE_NAME>
t3db

> <SMILES>
C[Pb](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/4CH3.Pb/h4*1H3;

> <INCHI_KEY>
InChIKey=XOOGZRUBTYCLHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.225534700655809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
268.070536234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethylplumbane

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.0020000000000004

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
267.3

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.1964

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethyl lead

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0337

> <NAME>
Tetramethyl lead

> <CAS>
75-74-1

> <SYNONYMS>
Lead tetramethyl; PbMe4; Tetra-methyl lead; Tetramethyllead; Tetramethylplumbane; TML

> <TYPES>
Inorganic Compound; Lead Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241212492D          

 47 47  0  0  0  0            999 V2000
    4.4676    4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    3.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 12 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3757

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H61N3O9/c1-15-17-18-24-33(42)45-28(21(7)8)31(40)37(13)25(19(3)4)34(43)46-29(22(9)10)32(41)38(14)26(23(11)16-2)35(44)47-27(20(5)6)30(39)36(24)12/h19-29H,15-18H2,1-14H3

> <INCHI_KEY>
InChIKey=VGOLHAPJYMAXRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.22435589071054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
667.440780565

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H61N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-15-butyl-4,10,16-trimethyl-6,9,12,18-tetrakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.933100521666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
667.8735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.280338654580248

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.802691322391123

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478968687941619

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
175.9301000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-9-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3757

> <NAME>
Enniatin A1

> <CAS>
4530-21-6

> <SYNONYMS>
(3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212492D          

 45 45  0  0  0  0            999 V2000
    1.8450    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3758

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3

> <INCHI_KEY>
InChIKey=MIZMDSVSLSIMSC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.75923279731231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
639.409480437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H57N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,10,16-trimethyl-3,6,9,12,15,18-hexakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.964367353

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
639.8204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.2792958962065

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.8019123820987

> <JCHEM_PKA_STRONGEST_BASIC>
-5.40425284424966

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
166.59870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusafungine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3758

> <NAME>
Enniatin B

> <CAS>
917-13-5

> <SYNONYMS>
2,8,14-Triaza-3,6,9,12,15,18-hexakis(methylethyl)-2,8,14-trimethyl-5,11,17-trioxacyclooctadecane-1,4,7,10,13,16-hexaone; 3-N-Methylvaline Enniatin; Enniatin b; Enniatins

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212492D          

 46 46  0  0  0  0            999 V2000
    1.5172    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 12 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3759

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3

> <INCHI_KEY>
InChIKey=UQCSETXJXJTMKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
71.76816421370371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
653.425130501

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H59N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-4,10,16-trimethyl-6,9,12,15,18-pentakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.408936017999999

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
653.847

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.279264579877264

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.80188104464194

> <JCHEM_PKA_STRONGEST_BASIC>
-5.404391822118537

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
171.1997000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,18-pentaisopropyl-4,10,16-trimethyl-15-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3759

> <NAME>
Enniatin B1

> <CAS>
19914-20-6

> <SYNONYMS>
2,8,14-Triaza-2,8,14-trimethyl-15-(methylpropyl)-5,11,17-trioxa-3,6,9,12,18-pentakis(methylethyl)cyclooctadecane-1,4,7,10,13,16-hexaone; Enniatin analog; Enniatin b1

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212492D          

 33 35  0  0  0  0            999 V2000
   -1.3979    4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074    1.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3760

> <DATABASE_NAME>
t3db

> <SMILES>
COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC=CC=CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+

> <INCHI_KEY>
InChIKey=NGGMYCMLYOUNGM-HCNIIHBUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35109543951419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
458.230453442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H34O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.048655004333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
458.544

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221257749687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7145709603878383

> <JCHEM_POLAR_SURFACE_AREA>
97.89000000000001

> <JCHEM_REFRACTIVITY>
128.3748

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3760

> <NAME>
Fumagillin

> <CAS>
23110-15-8

> <SYNONYMS>
Flisint; Fugillin; Furnidil

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400412D          

 43 50  0  0  0  0            999 V2000
   -1.3240   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -7.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -8.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -8.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -7.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -9.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -8.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -6.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 18  1  2  0  0  0  0
 18  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 14  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 17  2  0  0  0  0
 24 20  1  0  0  0  0
 25 16  2  0  0  0  0
 26 15  1  0  0  0  0
 26 21  2  0  0  0  0
 27 16  1  0  0  0  0
 28 10  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  2  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 17  1  0  0  0  0
 34  5  1  0  0  0  0
 34  6  1  0  0  0  0
 34 29  1  0  0  0  0
 35  7  1  0  0  0  0
 35 11  1  0  0  0  0
 36  8  1  0  0  0  0
 36 19  1  0  0  0  0
 36 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 12  1  0  0  0  0
 37 25  1  0  0  0  0
 37 35  1  0  0  0  0
 38 26  1  0  0  0  0
 38 32  1  0  0  0  0
 39 27  1  0  0  0  0
 40 30  1  0  0  0  0
 41 37  1  0  0  0  0
 42 28  1  0  0  0  0
 42 31  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3762

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3

> <INCHI_KEY>
InChIKey=FYYNBFCZCKFSKS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.03564642767346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
585.345423619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H47NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.462171326000002

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
585.7728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.795430740226433

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.304212849139592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.273683782245853

> <JCHEM_POLAR_SURFACE_AREA>
94.94000000000001

> <JCHEM_REFRACTIVITY>
169.15499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3762

> <NAME>
Janthitrem B

> <CAS>
73561-90-7

> <SYNONYMS>
(2R,3R,4bS,6aS,9S,9aR,15bS,15cR,17aS)-2-Isopropenyl-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclo penta[1,2-f]indole-3,4b,9-triol; 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-Hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethenyl)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400522D          

 42 49  0  0  0  0            999 V2000
   -2.0668   -7.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -8.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -8.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -7.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -8.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -6.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  2  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 25  1  0  0  0  0
 27 17  2  0  0  0  0
 28 16  1  0  0  0  0
 28 23  2  0  0  0  0
 29 17  1  0  0  0  0
 30 10  1  0  0  0  0
 30 27  1  0  0  0  0
 31 19  1  0  0  0  0
 31 29  1  0  0  0  0
 32 24  2  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 34  6  1  0  0  0  0
 34 26  1  0  0  0  0
 35  7  1  0  0  0  0
 35 11  1  0  0  0  0
 36  8  1  0  0  0  0
 36 21  1  0  0  0  0
 36 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 12  1  0  0  0  0
 37 27  1  0  0  0  0
 37 35  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  1  0  0  0  0
 39 29  1  0  0  0  0
 40 37  1  0  0  0  0
 41 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3763

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3

> <INCHI_KEY>
InChIKey=HVLXXQDJGPKVMK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.13589239570554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
569.350508997

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H47NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.651425666000002

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MASS>
569.7734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043857602059877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426595644600024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3535053503601633

> <JCHEM_POLAR_SURFACE_AREA>
74.71000000000001

> <JCHEM_REFRACTIVITY>
167.73829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3763

> <NAME>
Janthitrem C

> <CAS>
73561-91-8

> <SYNONYMS>
(2R,3R,4bS,6aS,9aS,15bS,15cR,17aS)-2-Isopropenyl-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopen ta[1,2-f]indole-3,4b-diol

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400412D          

 44 51  0  0  0  0            999 V2000
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -7.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -5.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -8.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -8.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -7.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -9.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -8.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -6.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  2  0  0  0  0
 25 15  1  0  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 22  2  0  0  0  0
 31 26  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 17  1  0  0  0  0
 33  3  1  0  0  0  0
 33  4  1  0  0  0  0
 33 31  1  0  0  0  0
 34  5  1  0  0  0  0
 34  6  1  0  0  0  0
 34 28  1  0  0  0  0
 35  7  1  0  0  0  0
 35 11  1  0  0  0  0
 36  8  1  0  0  0  0
 36 18  1  0  0  0  0
 36 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37 12  1  0  0  0  0
 37 24  1  0  0  0  0
 37 35  1  0  0  0  0
 38 25  1  0  0  0  0
 38 30  1  0  0  0  0
 39 26  1  0  0  0  0
 40 29  1  0  0  0  0
 41 33  1  0  0  0  0
 42 37  1  0  0  0  0
 43 27  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 44 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3764

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O

> <INCHI_IDENTIFIER>
InChI=1/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3

> <INCHI_KEY>
InChIKey=TVRIMSLYKUNOPS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41527632161348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
603.355988305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H49NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.494609912000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MASS>
603.7881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.710805575428832

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24717250053812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1349993218367116

> <JCHEM_POLAR_SURFACE_AREA>
115.17000000000002

> <JCHEM_REFRACTIVITY>
171.0596

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12,21-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3764

> <NAME>
Janthitrem E

> <CAS>
90986-50-8

> <SYNONYMS>
Janthitrem e

> <TYPES>
Organic Compound; Ether; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400412D          

 47 54  0  0  0  0            999 V2000
   -0.6954   -9.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -5.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -7.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -8.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -9.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -8.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -7.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -9.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -9.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -8.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -6.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 19  1  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  2  0  0  0  0
 22 15  1  0  0  0  0
 23 15  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  2  0  0  0  0
 27 16  1  0  0  0  0
 27 22  2  0  0  0  0
 28 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29 17  1  0  0  0  0
 30 25  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 24  2  0  0  0  0
 33 29  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 34 18  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 33  1  0  0  0  0
 36  6  1  0  0  0  0
 36  7  1  0  0  0  0
 36 30  1  0  0  0  0
 37  8  1  0  0  0  0
 37 12  1  0  0  0  0
 38  9  1  0  0  0  0
 38 20  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 13  1  0  0  0  0
 39 26  1  0  0  0  0
 39 37  1  0  0  0  0
 40 27  1  0  0  0  0
 40 32  1  0  0  0  0
 41 19  2  0  0  0  0
 42 31  1  0  0  0  0
 43 35  1  0  0  0  0
 44 39  1  0  0  0  0
 45 19  1  0  0  0  0
 45 29  1  0  0  0  0
 46 28  1  0  0  0  0
 46 33  1  0  0  0  0
 47 34  1  0  0  0  0
 47 36  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3765

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3

> <INCHI_KEY>
InChIKey=SHMYDSYGDWIPKT-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73807158138368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
645.366552991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H51NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
3.935735322333335

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
645.8247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.953608818608473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435955637136797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
121.24000000000002

> <JCHEM_REFRACTIVITY>
180.21109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,21-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3765

> <NAME>
Janthitrem F

> <CAS>
90986-52-0

> <SYNONYMS>
10-0-Acetyljanthitrem E; Janthitrem e monoacetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400422D          

 46 53  0  0  0  0            999 V2000
   -0.6954   -9.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -5.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -7.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -8.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -9.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -8.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -7.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -9.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -8.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -6.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 20  1  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 19  2  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 17  1  0  0  0  0
 29 24  2  0  0  0  0
 30 11  1  0  0  0  0
 30 28  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  2  0  0  0  0
 33 31  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 34 19  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 33  1  0  0  0  0
 36  6  1  0  0  0  0
 36  7  1  0  0  0  0
 36 27  1  0  0  0  0
 37  8  1  0  0  0  0
 37 12  1  0  0  0  0
 38  9  1  0  0  0  0
 38 22  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 13  1  0  0  0  0
 39 28  1  0  0  0  0
 39 37  1  0  0  0  0
 40 29  1  0  0  0  0
 40 32  1  0  0  0  0
 41 20  2  0  0  0  0
 42 35  1  0  0  0  0
 43 39  1  0  0  0  0
 44 20  1  0  0  0  0
 44 31  1  0  0  0  0
 45 30  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 46 36  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3766

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3

> <INCHI_KEY>
InChIKey=PGYSJEQVCATFBQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.82651436296125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
629.371638369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H51NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
5.1249896623333315

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MASS>
629.8253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.348608728093065

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611570040393485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
101.01000000000002

> <JCHEM_REFRACTIVITY>
178.79439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3766

> <NAME>
Janthitrem G

> <CAS>
90986-51-9

> <SYNONYMS>
(2S,3R,4bS,6aS,9aS,15bS,15cR,17aS)-4b-hydroxy-2-(2-hydroxypropan-2-yl)-10,10,12,12,15b,15c-hexamethyl-3,4b,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopenta[1,2-f]indol-3-yl acetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212492D          

 50 59  0  0  0  0            999 V2000
   -2.4296   -2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -1.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175    1.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -1.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094    0.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 41 47  1  0  0  0  0
 17 48  1  0  0  0  0
 16 49  1  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3767

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1OC2C3OC33C(CCC4(C)C5(C)C(CC6=C5NC5=C6C6=C(C=C5)C(=O)C5C(C6)C(C)(C)OC5(C)C)CCC34O)OC2C(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3

> <INCHI_KEY>
InChIKey=HGBZMCXKHKZYBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
79.93698313178362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
685.397853119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H55NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.0²,¹⁷.0⁴,¹⁶.0⁷,¹⁵.0⁹,¹³.0²²,³⁶.0²³,²⁵.0²³,³³.0²⁶,³¹]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
6.509049054

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MASS>
685.8886

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.504743011546754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.145436853461753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.598610617323176

> <JCHEM_POLAR_SURFACE_AREA>
102.54

> <JCHEM_REFRACTIVITY>
189.21600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-en-1-yl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.0²,¹⁷.0⁴,¹⁶.0⁷,¹⁵.0⁹,¹³.0²²,³⁶.0²³,²⁵.0²³,³³.0²⁶,³¹]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3767

> <NAME>
Lolitrem B

> <CAS>
81771-19-9

> <SYNONYMS>
7H-1,3Dioxino5,4:2,3oxireno4,4a1benzopyrano5,6:6,7indeno1,2-bisobenzofuro5,6-eindol-13(8H)-one

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241204212D          

  9  8  0  0  0  0            999 V2000
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0338

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Pb](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;

> <INCHI_KEY>
InChIKey=MRMOZBOQVYRSEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.54888678609457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.13313649

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H20Pb

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetraethylplumbane

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
1.9420000000000002

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
323.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.3876

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraethyl lead

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0338

> <NAME>
Tetraethyl lead

> <CAS>
78-00-2

> <SYNONYMS>
Lead tetraethide; Lead tetraethyl; PbEt4; TEL; Tel-TML, reacted; Tetra(methylethyl)lead; Tetra-ethyl lead; Tetraethylplumbane; Tetraethylplumbium; [PbEt4]

> <TYPES>
Inorganic Compound; Lead Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241212502D          

 42 49  0  0  0  0            999 V2000
    0.6182   -4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -4.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -3.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -2.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -0.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -0.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -3.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 13 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  2  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 37  1  0  0  0  0
 23 38  1  0  0  0  0
 21 39  1  0  0  0  0
 19 40  1  0  0  0  0
 14 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3768

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(O)=C2C(O)=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)C8=C(O)C=C(C)C(O)=C8C(=O)C467)C35C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3

> <INCHI_KEY>
InChIKey=FAZDYVMEXQHRLI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.87610768349246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
574.111126168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H22O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.1059799306666658

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
574.4885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.232376429703883

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.566740446371182

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338395485455224

> <JCHEM_POLAR_SURFACE_AREA>
230.11999999999995

> <JCHEM_REFRACTIVITY>
143.68880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.0²,¹¹.0²,¹⁵.0⁴,⁹.0¹³,¹⁷.0¹⁷,²⁶.0¹⁹,²⁴]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3768

> <NAME>
Luteoskyrin

> <CAS>
21884-44-6

> <SYNONYMS>
(-)-Luteoskyrin; (1beta,1'beta,3beta,3'beta)-8,8'-Dihydroxy-rugulosin; 2,2',3,3'-Tetrahydro-2,2',4,4',5,5',8,8'-octahydroxy-7,7'-dimethyl-(1,1'-bianthracene)-9,9',10,10'-tetrone; 2,2',4,4',5,5',8,8'-Octahydroxy-2,2',3,3'-tetrahydro-7,7'-dimethyl-1,1'-bianthraquinone; 2,2',4,4'5,5',8,8'-Octahydroxy-2,2',3,3'-tetrahydro-7,7'- dimethyl-1,1'-bianthraquinone; 2,2',4,4'5,5',8,8'-Octahydroxy-2,2',3,3'-tetrahydro-7,7'-dimethyl-1,1'-bianthraquinone; 5H,6H-6,13a,5a,14-(1,2,3,4)Butanetetraylcycloocta(1,2-b:5,6-b')dinaphthalene-5,8,13,16(14H)-tetrone, 1,4,7,9,12,15,17,20-octahydroxy-3,11-dimethyl- (8CI); 8,8'-Dihydroxy-rugulosin; 8,8'-Dihydroxyrugulosin; Flavomycelin; Luteoskyrin, (-)

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212512D          

  7  7  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3770

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H

> <INCHI_KEY>
InChIKey=KGPQKNJSZNXOPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.085928311089098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
98.00039393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxycyclobut-3-ene-1,2-dione

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.2826188920000001

> <ALOGPS_LOGS>
0.19

> <JCHEM_MASS>
98.0569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3164639937134135

> <JCHEM_PKA_STRONGEST_BASIC>
-4.965438649149751

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
22.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moniliformin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3770

> <NAME>
Moniliformin

> <CAS>
71376-34-6

> <SYNONYMS>
1-Hydroxy-cyclobut-1-ene-3,4-dione; 3-Hydroxy-3-cyclobutene-1,2-dione; 3-Hydroxy-3-cyclobutenedione; Hydroxycyclobutenedione; Semisquaric acid

> <TYPES>
Organic Compound; Carbamate; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212512D          

 46 51  0  0  0  0            999 V2000
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1960   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 46  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3774

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C12OC3=C(C(O)=C(C=C3)C3=C(O)C4=C(OC5(C(O)C(C)CC(=O)C5=C4O)C(=O)OC)C=C3)C(O)=C1C(=O)CC(C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3

> <INCHI_KEY>
InChIKey=NFZJAYYORNVZNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
63.29051136509944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
638.163555668

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H30O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-[4,8,9-trihydroxy-4a-(methoxycarbonyl)-3-methyl-1-oxo-2,3,4,4a-tetrahydro-1H-xanthen-7-yl]-2,3,4,4a-tetrahydro-1H-xanthene-4a-carboxylate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.1894138046666674

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
638.5722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.241224106345411

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.57216632943589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4941477970010704

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999993

> <JCHEM_REFRACTIVITY>
156.50020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secalonic acid D

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3774

> <NAME>
Secalonic Acid D

> <CAS>
35287-69-5

> <SYNONYMS>
(7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3S-(3-alpha,4-beta,4a-beta,7(3'R,4'S,4'aS))); Ergochrome AA (2,2')-5-beta,6-alpha,10-beta-5',6'-alpha,10'-beta; SAD; Secalonate D; Secalonic acid D; Secalonic acid D mycotoxin; Secalonsaure D

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212512D          

 14 15  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3775

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1CCN2CC(N)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3

> <INCHI_KEY>
InChIKey=YYIUHLPAZILPSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.702091271007465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-octahydroindolizin-1-yl acetate

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.3822574723333332

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
198.2621

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.82346922734899

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
52.8297

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
slaframine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3775

> <NAME>
Slaframine

> <CAS>
20084-93-9

> <SYNONYMS>
(1S,6S,8aS)-1-Acetoxy-6-aminooctahydroindolizine; (1S-(1alpha,6alpha,8abeta))-6-Aminooctahydro-1-indolizinol, acetate (ester)

> <TYPES>
Organic Compound; Amine; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212522D          

 30 34  0  0  0  0            999 V2000
   -0.8876   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -1.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073   -0.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -0.3583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.2450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806    0.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    2.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    4.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    4.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550    3.3867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
  8 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3776

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2N(C)C3N4C(=O)C5(C)SSC4(C(O)C3(O)C2=CC(Cl)=C1OC)C(=O)N5C

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3

> <INCHI_KEY>
InChIKey=QTONANGUNATZOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00020869142949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
473.048204474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20ClN3O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.599074866

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
473.951

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.367145641281947

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.876644139067661

> <JCHEM_PKA_STRONGEST_BASIC>
-3.905837756611427

> <JCHEM_POLAR_SURFACE_AREA>
102.78000000000002

> <JCHEM_REFRACTIVITY>
112.73439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3776

> <NAME>
Sporidesmin

> <CAS>
1456-55-9

> <SYNONYMS>
Hydroxysporidesmin B; Sporidesmin A

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212552D          

 37 43  0  0  0  0            999 V2000
   -5.6598   -6.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298   -5.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593   -5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9584   -2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -3.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1704   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
 31 34  1  0  0  0  0
 17 35  1  0  0  0  0
 16 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3777

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCC1=CC2=C(NC3=C2CC2CCC4(O)C5=CC(=O)C6OC5(CCC4(C)C32C)OC6(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-18(2)7-8-19-9-10-23-21(15-19)22-16-20-11-12-31(35)25-17-24(34)27-28(3,4)37-32(25,36-27)14-13-29(31,5)30(20,6)26(22)33-23/h7,9-10,15,17,20,27,33,35H,8,11-14,16H2,1-6H3

> <INCHI_KEY>
InChIKey=WCISYVSWAOUFIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.19835002780212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
501.287908741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H39NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-hydroxy-4,5,24,24-tetramethyl-11-(3-methylbut-2-en-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.094968324666665

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MASS>
501.6564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.841946236872264

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617538024382853

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4033673270966114

> <JCHEM_POLAR_SURFACE_AREA>
71.55000000000001

> <JCHEM_REFRACTIVITY>
145.52690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-4,5,24,24-tetramethyl-11-(3-methylbut-2-en-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3777

> <NAME>
Paspalitrem A

> <CAS>
63722-90-7

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212552D          

 38 44  0  0  0  0            999 V2000
   11.1547   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644   -0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9937    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    0.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882   -1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -2.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6014    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1274   -1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
 31 34  1  0  0  0  0
 17 35  1  0  0  0  0
 16 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3778

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(O)\C=C\C1=CC2=C(NC3=C2CC2CCC4(O)C5=CC(=O)C6OC5(CCC4(C)C32C)OC6(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO5/c1-27(2,35)11-9-18-7-8-22-20(15-18)21-16-19-10-12-31(36)24-17-23(34)26-28(3,4)38-32(24,37-26)14-13-29(31,5)30(19,6)25(21)33-22/h7-9,11,15,17,19,26,33,35-36H,10,12-14,16H2,1-6H3/b11-9+

> <INCHI_KEY>
InChIKey=BZJWARDOYGJZHQ-PKNBQFBNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.820736784207845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
517.282823363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H39NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-hydroxy-11-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.9061189243333345

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MASS>
517.6558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.024917643660519

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.600457546251668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7928515830323297

> <JCHEM_POLAR_SURFACE_AREA>
91.78000000000002

> <JCHEM_REFRACTIVITY>
147.47560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-11-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3778

> <NAME>
Paspalitrem B

> <CAS>
63764-58-9

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212552D          

 31 37  0  0  0  0            999 V2000
    0.8357   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439   -0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 30  1  0  0  0  0
 25 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3779

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)OC23CCC4(C)C(CCC5CC6=C(NC7=CC=CC=C67)C45C)C2=CC(=O)C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3

> <INCHI_KEY>
InChIKey=HSFKQYJRJBEWKH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.825107292133154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
417.230393863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H31NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.369793630333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MASS>
417.5399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.254733673581658

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.506100908268735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.139739932429583

> <JCHEM_POLAR_SURFACE_AREA>
51.32

> <JCHEM_REFRACTIVITY>
119.91000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3779

> <NAME>
Paspalicine

> <CAS>
11024-55-8

> <SYNONYMS>
4,5,24,24-Tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400402D          

 32 37  0  0  0  0            999 V2000
   -1.5428    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5578    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -0.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 19  8  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  2  0  0  0  0
 30 24  1  0  0  0  0
 31 27  1  0  0  0  0
 32 21  1  0  0  0  0
 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3780

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=CC=CC=C54)CCC3(O)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3

> <INCHI_KEY>
InChIKey=ACNHBCIZLNNLRS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.04582298105305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
435.240958549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.6230832606666667

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
435.5552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266006219827634

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.55890296680625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178614806490442

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
123.21649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-8-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3780

> <NAME>
Paxilline

> <CAS>
57186-25-1

> <SYNONYMS>
(2R,4bS,6aS,12bS,12cR,14aS)-4b-Hydroxy-2-(2-hydroxy-2-propanyl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one; (2R,4bS,6aS,12bS,12cR,14aS)-5,6,6a,7,12,12b,12c,13,14,14a-Decahydro-4b-hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H-pyrano[2'',3'':5',6']benz[1',2':6,7]indeno[1,2-b]indol-3(4bH)-one; 5,6,6a,7,12,12bS,12cR,13,14,14aS-decahydro-4bS-hydroxy-2R-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H-1-benzopyrano[5?,6?:6,7]indeno[1,2-b]indole-3(4bH)-one

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212552D          

 37 42  0  0  0  0            999 V2000
   -1.9613   -2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -0.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   -2.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589   -0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488   -1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467    1.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3782

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)C1=C3C(CC(C)(C)OOC(C=C(C)C)N23)N2C(=O)C3CCCN3C(=O)C2(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3

> <INCHI_KEY>
InChIKey=LRXYHMMJJCTUMY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.709145895221084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
511.231850425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.4288060700000003

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
511.5668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.527172248601968

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134767183070625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7962454905474763

> <JCHEM_POLAR_SURFACE_AREA>
113.70000000000002

> <JCHEM_REFRACTIVITY>
133.0322

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3782

> <NAME>
Verruculogen

> <CAS>
12771-72-1

> <SYNONYMS>
(5R-(5alpha,10 alpha,10aalpha,14aalpha,15balpha))-1,10,10a,14,14a,15b-Hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-5H,12H-3,4-dioxa-5a,11a,15a-triaza cyclooct (1m) indeno (5,6-b)fluorene-11,15(2H,13H)-dione; TR1; Verruculogen TR 1

> <TYPES>
Organic Compound; Amine; Ether; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08191411312D          

 18 18  0  0  0  0            999 V2000
    0.0000    1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3943

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC(=O)C1=CC=C(N=C1)C(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3

> <INCHI_KEY>
InChIKey=IITCWRFYJWUUPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.548266800187584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dipropyl pyridine-2,5-dicarboxylate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7070383419999997

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
251.2784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3061205190226265

> <JCHEM_POLAR_SURFACE_AREA>
65.49

> <JCHEM_REFRACTIVITY>
66.12490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dipropyl pyridine-2,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3943

> <NAME>
2,5-Pyridinedicarboxylic acid, dipropyl ester

> <CAS>
136-45-8

> <SYNONYMS>
2,5-PCADPE; 2,5-Pyridinedicarboxylate, dipropyl ester; 36169_RIEDEL; Di-n-propyl 2,5-pyridinedicarboxylate; Di-n-propyl 2,5-pyridinedicarboxylic acid; di-n-propyl isocinchomeronate; Di-n-propyl isocinchomeronate; Di-propylisocinchomeronate; Di-propylisocinchomeronic acid; Diisopropyl pyridine-2,5-dicarboxylate; Diisopropyl pyridine-2,5-dicarboxylic acid; Dipropyl 2,5-pyridinedicarboxylate; Dipropylisocinchomeronate; Dipropylisocinchomeronic acid; MGK 326; MGK Repellent 326

> <TYPES>
Organic Compound; Ether; Ester; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3787

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1=NC(N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=IVENSCMCQBJAKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.44889180513271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
173.046822988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8ClN5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.1225145343333331

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
173.604

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.379699764965082

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.942424727717228

> <JCHEM_PKA_STRONGEST_BASIC>
3.409007147165858

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
47.555

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deisopropylatrazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3787

> <NAME>
6-Deisopropylatrazine

> <CAS>
1007-28-9

> <SYNONYMS>
2-amino-4-chloro-6-(Ethylamino)-S-triazine; 2-amino-4-chloro-6-Ethylamino-S-triazine; 2-chloro-4-amino-6-Ethylamino-S-triazine; amino-2-chloro-6-Ethylamino-S-triazine; Deisopropylatrazine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 10  9  0  0  0  0            999 V2000
    3.3809    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3788

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(NC(C)=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)

> <INCHI_KEY>
InChIKey=YASYVMFAVPKPKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.109420738805326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
183.011900393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10NO3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[methoxy(methylsulfanyl)phosphoryl]acetamide

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.32968170166666655

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MASS>
183.166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.538940517400063

> <JCHEM_PKA_STRONGEST_BASIC>
-8.565538666885644

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
41.2445

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acephate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3788

> <NAME>
Acephate

> <CAS>
30560-19-1

> <SYNONYMS>
Acephic acid; Acetamidophos; Acetylphosphoramidothioic acid O,S-dimethyl ester; N-(Methoxy(methylthio)phosphinoyl)acetamide; O,S-Dimethyl acetylamidothiophosphate; O,S-Dimethylacetylphosphoroamidothioate

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Amide; Insecticide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 13 14  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3789

> <DATABASE_NAME>
t3db

> <SMILES>
CSC(=O)C1=CC=CC2=C1SN=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

> <INCHI_KEY>
InChIKey=UELITFHSCLAHKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.94905754515259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
209.992154204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6N2OS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-benzothiadiazol-7-yl(methylsulfanyl)methanone

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.8015230766666663

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
210.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3245174039110825

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
54.5393

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acibenzolar-S-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3789

> <NAME>
Acibenzolar-S-Methyl

> <CAS>
135158-54-2

> <SYNONYMS>
1,2,3-Benzothiadiazole-7-carboxlic acid thiomethyl ester; 7-(Methylthiocarbonyl)-benzo-1,2,3-thiadiazole; Acibenzolar-S-methyl; Actigard; Benzo-(1,2,3)-thiadiazole-7-carbothioic acid S-methyl ester; BTH; S-Methyl benzo[1,2,3]thiadiazole-7-carbothioate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251300582D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3791

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1=NC(NC(C)C)=NC(SC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
InChIKey=RQVYBGPQFYCBGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37537517959419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
227.120466259

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17N5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-ethyl-6-(methylsulfanyl)-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.5960544100000007

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
227.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.016974706279644

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632623863778978

> <JCHEM_PKA_STRONGEST_BASIC>
5.741342099627418

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
69.4221

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ametrine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3791

> <NAME>
Ametryn

> <CAS>
834-12-8

> <SYNONYMS>
2-(methylthio)-4-(Ethylamino)-6-(isopropylamino)-S-triazine; 2-Ethylamino-4-isopropylamino-6-methylmercapto-S-triazine; 2-methylthio-4-Ethylamino-6-isopropylamino-S-triazine; Ametrex; Ametryne; Evik; Gesapax; N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine; N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine; N-Ethyl-n'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 22 23  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3792

> <DATABASE_NAME>
t3db

> <SMILES>
CN(\C=N\C1=CC=C(C)C=C1C)\C=N\C1=CC=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/b20-12+,21-13+

> <INCHI_KEY>
InChIKey=QXAITBQSYVNQDR-ZIOPAAQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.72348663161662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.189197751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-(2,4-dimethylphenyl)-N-[(1E)-[(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.411201320666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
293.406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.82537718944982

> <JCHEM_POLAR_SURFACE_AREA>
27.96

> <JCHEM_REFRACTIVITY>
98.0015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N'-(2,4-dimethylphenyl)-N-[(1E)-[(2,4-dimethylphenyl)imino]methyl]-N-methylmethanimidamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3792

> <NAME>
Amitraz

> <CAS>
33089-61-1

> <SYNONYMS>
Mitac

> <TYPES>
Organic Compound; Pesticide; Amine; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 19 20  0  0  0  0            999 V2000
    0.6065    1.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3794

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(OC)SCN1C(=O)OC2=CC(Cl)=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3

> <INCHI_KEY>
InChIKey=VNKBTWQZTQIWDV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0785549537352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.973656349

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10ClN2O5PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl [({6-chloro-2-oxo-2H,3H-[1,3]oxazolo[4,5-b]pyridin-3-yl}methyl)sulfanyl]phosphonate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.5187624989999997

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
324.678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9123416068847224

> <JCHEM_POLAR_SURFACE_AREA>
77.96

> <JCHEM_REFRACTIVITY>
69.9109

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azamethiphos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3794

> <NAME>
Azamethiphos

> <CAS>
35575-96-3

> <SYNONYMS>
6-chloro-3-Dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one; S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate; S-((6-chloro-2-Oxooxazolo(4,5-b)pyridin-3(2H)-yl)methyl) O,O-dimethylphosphorothioate; S-6-chloro-2,3-dihydro-2-oxo-1,3-Oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate; S-[(6-chloro-2-oxo[1,3]Oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl thiophosphate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 30 32  0  0  0  0            999 V2000
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3795

> <DATABASE_NAME>
t3db

> <SMILES>
COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

> <INCHI_KEY>
InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77556508932296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
403.116820669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.224752650000001

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
403.3875

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9404474994419428

> <JCHEM_POLAR_SURFACE_AREA>
103.56000000000002

> <JCHEM_REFRACTIVITY>
108.73599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3795

> <NAME>
Azoxystrobin

> <CAS>
131860-33-8

> <SYNONYMS>
(AlphaE)-2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-alpha-(methoxymethylene) benzeneacetic acid methyl ester; Methyl (e)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxyacrylate

> <TYPES>
Organic Compound; Pesticide; Nitrile; Ether; Ester; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251300582D          

 23 23  0  0  0  0            999 V2000
    7.5868    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -4.2868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  CHG  4   1  -1   2   1   9   1  10  -1
M  END
> <DATABASE_ID>
T3D3796

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=SMDHCQAYESWHAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.771390857955968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
335.10929063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16F3N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.519813504333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MASS>
335.279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1401684761197712

> <JCHEM_POLAR_SURFACE_AREA>
94.87999999999998

> <JCHEM_REFRACTIVITY>
79.73190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benefin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3796

> <NAME>
Benfluralin

> <CAS>
1861-40-1

> <SYNONYMS>
Benalan; Benefex; Benefin; Benephin; Benfluraline; Bethrodine; Binnell; Blulan; Bonalan; Carpidor; Flubalex; N-Butyl N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzeneamine; N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline; N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 23 23  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3797

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3

> <INCHI_KEY>
InChIKey=RRNIZKPFKNDSRS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.122113946193686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
397.060506843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H24NO4PS3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-bis(propan-2-yl) [(2-benzenesulfonamidoethyl)sulfanyl]phosphonothioate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.4480842129999996

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
397.513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.182641829916133

> <JCHEM_POLAR_SURFACE_AREA>
64.63000000000001

> <JCHEM_REFRACTIVITY>
102.17740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diisopropyl (2-benzenesulfonamidoethyl)sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3797

> <NAME>
Bensulide

> <CAS>
741-58-2

> <SYNONYMS>
Benzulfide; Betamec; Betasan; Betasan E; Betasan G; Disan; Exporsan; Kayaphenone; N-(2-(O,O-Diisopropyldithiophosphoryl)ethyl)benzenesulfonamide; N-(2-Ethylthio)benzene sulphonamide-S,O,O-diisopropylphosphorodithioate; O,O-Di-isopropyl S-2-Phenylsulfonylaminoethyl Phosphorodithioate; O,O-Di-isopropyl S-2-phenylsulphonylaminoethyl phosphorodithioate; O,O-Diisopropyl phosphorothioate S-ester with N-(2-mercaptoethyl)benzenesulfonamide; O,O-Diisopropyl S-(2-[(phenylsulfonyl)amino]ethyl) dithiophosphate; O,O-Diisopropyl S-{2-[(phenylsulfonyl)amino]ethyl} phosphorodithioate

> <TYPES>
Organic Compound; Amide; Ester; Food Toxin; Herbicide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 23 25  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3800

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

> <INCHI_KEY>
InChIKey=WYEMLYFITZORAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90455641509851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
342.03266843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.9229500863333335

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
343.207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.703037068663967

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1085253806740073

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
95.24170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boscalid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3800

> <NAME>
Boscalid

> <CAS>
188425-85-6

> <SYNONYMS>
2-Chloro-N-(4'-chloro-2-biphenylyl)nicotinamide; 2-Chloro-N-(4'-chlorobiphenyl-2-yl)pyridine-3-carboxamide; Endura; Nicobifen

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Food Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251300582D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3801

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)N1C(=O)NC(C)=C(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)

> <INCHI_KEY>
InChIKey=CTSLUCNDVMMDHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.417914740383743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.016040317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13BrN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-(butan-2-yl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.6918567489999998

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
261.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.948388885055328

> <JCHEM_PKA_STRONGEST_BASIC>
-5.386748977719668

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
57.98580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromacil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3801

> <NAME>
Bromacil

> <CAS>
314-40-9

> <SYNONYMS>
5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione; 5-Bromo-3-sec-butyl-6-methyl-2,4(1H,3H)-pyrimidinedione; 5-Bromo-3-sec-butyl-6-methylpyrimidine-2,4(1H,3H)-dione; 5-Bromo-3-sec.-butyl-6-methyluracil; Borea; Borocil; Bromax; Bromazil; Hyvar; Hyvar X; Hyvarex; Krova; Krovar II; Rokar X; Uragan; Uragon; Urox B; Urox-HX

> <TYPES>
Organic Compound; Pesticide; Organobromide; Amide; Ester; Bromide Compound; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 21 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3802

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N1\C(SCN(C1=O)C1=CC=CC=C1)=N\C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14-

> <INCHI_KEY>
InChIKey=PRLVTUNWOQKEAI-VKAVYKQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16121874659055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
305.156183063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.8651941186666656

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
305.438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37660385706925614

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
88.19720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buprofezine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3802

> <NAME>
Buprofezin

> <CAS>
69327-76-0

> <SYNONYMS>
(2Z)-2-(Tert-butylimino)-3-isopropyl-5-phenyl-1,3,5-thiadiazinan-4-one

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 32 33  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -3.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -4.8395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 20 31  2  0  0  0  0
 18 32  2  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3803

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC=C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

> <INCHI_KEY>
InChIKey=JEDYYFXHPAIBGR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.71917437389056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
474.08054864

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18ClF3N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.014559528666666

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MASS>
474.815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2973057760097201

> <JCHEM_POLAR_SURFACE_AREA>
93.22

> <JCHEM_REFRACTIVITY>
108.11460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyloxy}-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3803

> <NAME>
Butafenacil

> <CAS>
134605-64-4

> <SYNONYMS>
1,1-Dimethyl-2-oxo-2-(2-propenyloxy)ethyl 2-chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]benzoate; 1,1-Dimethyl-2-oxo-2-(prop-2-en-1-yloxy)ethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate; 1-(Allyloxy)-2-methyl-1-oxo-2-propanyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydro-1(2H)-pyrimidinyl]benzoate; 2-(allyloxy)-1,1-dimethyl-2-oxoethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]benzoate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 16 17  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.1269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.9999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -1.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3804

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

> <INCHI_KEY>
InChIKey=LDVVMCZRFWMZSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.918300053953317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
298.934132316

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8Cl3NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(trichloromethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.2459681346666667

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
300.589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.860921985380802

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
67.2204

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
captan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3804

> <NAME>
Captan

> <CAS>
133-06-2

> <SYNONYMS>
Merpan; Orthocide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amide; Pollutant; Household Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251300592D          

 26 27  0  0  0  0            999 V2000
   -0.6914    3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    6.4032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    5.5632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3805

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=MLKCGVHIFJBRCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11457031536355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
411.036431358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14Cl2F3N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.287501919999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
412.191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.254398304441514

> <JCHEM_POLAR_SURFACE_AREA>
62.21

> <JCHEM_REFRACTIVITY>
87.7362

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfentrazone-ethyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3805

> <NAME>
Carfentrazone-ethyl

> <CAS>
128639-02-1

> <SYNONYMS>
Affinity; Annex; Aurora; Ethyl 2-chloro-3-(2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl)propanoate; Spotlight

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3806

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2

> <INCHI_KEY>
InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.162333074988567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
221.0355896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.105442180666667

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
221.643

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7675711196133133

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
59.05140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloridazon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3806

> <NAME>
Chloridazon

> <CAS>
1698-60-8

> <SYNONYMS>
1-Phenyl-4-amino-5-chloro-6-pyridazone; 1-Phenyl-4-amino-5-chloropyridaz-6-one; 1-Phenyl-4-amino-5-chlorpyridaz-6-one; 5-Amino-4-chloro-2,3-dihydro-3-oxo-2-phenylpyridazine; 5-amino-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one; 5-Amino-4-chloro-2-phenyl-3(2H)-pyridazinone; 5-Amino-4-chloro-2-phenyl-3(2H)-pyridazone; 5-Amino-4-chloro-2-phenyl-3-pyridazinone; 5-Amino-4-chloro-2-phenyl-pyridazin-3-one; 5-amino-4-chloro-2-phenylpyridazin-3(2H)-one; 5-Amino-4-chloro-2-phenylpyridazinone; Alicep; Betoxon; Burex; Choridazone; Clorizol; PCA; Phenazon; Phenazone; Pyramin; Pyramine; Pyrazone; Suzon; Tripart gladiator

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 16 16  0  0  0  0            999 V2000
    0.4125    3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3808

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

> <INCHI_KEY>
InChIKey=HRBKVYFZANMGRE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.20895631061356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
320.894983418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7Cl3NO3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-3,5,6-trichloropyridin-2-yl phosphorothioate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.070702687333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
322.533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239705122443663

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
69.49959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl O-3,5,6-trichloropyridin-2-yl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3808

> <NAME>
Chlorpyrifos-methyl

> <CAS>
5598-13-0

> <SYNONYMS>
Chloropyriphos-methyl; Chlorpyrifos O,O-dimethyl analog; Methyl chlorpyrifos; Methyl chlorpyriphos; O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate; O,O-Dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate; O,O-Dimethyl-O-(3,5,6-trichloro-2-pyridyl)phosphorothioate; Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester; Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester; Trichlormethylfos

> <TYPES>
Organic Compound; Organochloride; Pesticide; Insecticide; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 23 24  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3809

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

> <INCHI_KEY>
InChIKey=VJYIFXVZLXQVHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.361345684409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
357.029852294

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12ClN5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorobenzenesulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.622033065666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
357.773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.069034700485954

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4566214555020363

> <JCHEM_PKA_STRONGEST_BASIC>
0.30063509828240687

> <JCHEM_POLAR_SURFACE_AREA>
123.17

> <JCHEM_REFRACTIVITY>
85.16160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorsulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3809

> <NAME>
Chlorsulfuron

> <CAS>
64902-72-3

> <SYNONYMS>
1-((o-Chlorophenyl)sulfonyl)-3-(4-methoxy-6-methyl-s-triazin-2-yl)urea; 1-(2-Chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea; 2-Chloro-N-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino)carbonyl)benzenesulfonamide; 2-Chloro-N-((4-methoxy-6-methyl-1,3,5-triazin-2-yl)aminocarbonyl)-benzenesulfonamide; 2-Chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide; 2-Chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamide; Finesse; Glean; Glean C; Telar; Trilixon; Tuligen; {[(2-Chlorophenyl)sulfonyl]amino}-N-(4-methoxy-6-methyl(1,3,5-triazin-2-yl))carboxamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 20 22  0  0  1  0            999 V2000
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3810

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCC1=C(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1

> <INCHI_KEY>
InChIKey=QMTNOLKHSWIQBE-FGTMMUONSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.633831941578094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.237650463666666

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MASS>
274.3978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9114233934769342

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.42980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R)-4-isopropyl-1-methyl-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3810

> <NAME>
Cinmethylin

> <CAS>
87818-31-3

> <SYNONYMS>
(±)-2-Exo-(2-methylbenzyloxy)-1-methyl-4-isopropyl-7-oxabicyclo-[2.2.1]heptane; 1-methyl-2-[(2-methylbenzyl)oxy]-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane; 1-methyl-4-(methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane; 4-Isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptane; Argold; Cinch; Exo-(±)-1-Methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane

> <TYPES>
Organic Compound; Pesticide; Ether; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 20 22  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3811

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=NN=C(N=N1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H

> <INCHI_KEY>
InChIKey=UXADOQPNKNTIHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.01997672788865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.01260169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8Cl2N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(2-chlorophenyl)-1,2,4,5-tetrazine

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.152542678666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
303.146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6209100129222485

> <JCHEM_POLAR_SURFACE_AREA>
51.56

> <JCHEM_REFRACTIVITY>
103.8588

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofentezine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3811

> <NAME>
Clofentezine

> <CAS>
74115-24-5

> <SYNONYMS>
3,6-Bis(O-chlorophenyl)-1,2,4,5-tetrazine; Apollo; Bisclofentazin; Bisclofentazine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Synthetic Compound; Acaricide

$$$$

  Mrv0541 04251300592D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3812

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC1=CC(Cl)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=YNTJKQDWYXUTLZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.98709480870465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
200.024021861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-chlorophenoxy)propanoic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.466366777333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
200.619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.268810247657081

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912084023282915

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.904500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloprop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3812

> <NAME>
Cloprop

> <CAS>
101-10-0

> <SYNONYMS>
2-(3-Chlorophenoxy)-propionic acid; 2-(3-Chlorophenoxy)propanoic acid; 3-CPA; 3CP; 3CPA; Amchem 3-CP; DL-2-(m-Chlorophenoxy)Propionic Acid; Fruitone CPA; Metachlorphenprop

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241204152D          

 18 19  0  0  0  0            999 V2000
   -0.3964   -3.3866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2522   -2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -2.5397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0031

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2

> <INCHI_KEY>
InChIKey=OEJNXTAZZBRGDN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.985137011581614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
407.813421912

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4,5,6,7,7-hexachloro-2,2-bis(chloromethyl)-3-methylidenebicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.703755447333333

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MASS>
411.795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.57239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toxaphene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0031

> <NAME>
Toxaphene

> <CAS>
8001-35-2

> <SYNONYMS>
Camphechlor; Chlorcamphene; Chlorinated camphene; Polychlorochamphene

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 15 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3814

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

> <INCHI_KEY>
InChIKey=NCKMMSIFQUPKCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.57736383402393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.049842681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11ClO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4-chlorophenol

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.365519197666666

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
218.679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.055032831164631

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2781751940624355

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.580900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3814

> <NAME>
Clorophene

> <CAS>
120-32-1

> <SYNONYMS>
Santophen 1

> <TYPES>
Organic Compound; Organochloride; Disinfectant; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 15 15  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -2.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.6649    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5844   -3.5787    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4284   -4.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
T3D3815

> <DATABASE_NAME>
t3db

> <SMILES>
CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

> <INCHI_KEY>
InChIKey=PGOOBECODWQEAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.116544918348698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.008722922

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8ClN5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-2-nitroguanidine

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.7684305566666673

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
249.678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2368537100593535

> <JCHEM_POLAR_SURFACE_AREA>
95.13

> <JCHEM_REFRACTIVITY>
56.53249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
celero

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3815

> <NAME>
Clothianidin

> <CAS>
210880-92-5

> <SYNONYMS>
(e)-N-(2-chloro-5-Thiazolyl)methyl-n'-methyl-n''-nitroguanidine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 26 27  0  0  1  0            999 V2000
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
  3 21  1  6  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3818

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)[C@@H](C)OC1=CC=C(OC2=C(F)C=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
InChIKey=TYIYMOAHACZAMQ-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09711015925942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.137636338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.831200479333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
357.3755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8922496139357925

> <JCHEM_POLAR_SURFACE_AREA>
68.55

> <JCHEM_REFRACTIVITY>
93.92120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3818

> <NAME>
Cyhalofop-butyl

> <CAS>
122008-85-9

> <SYNONYMS>
(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid butyl ester; (2​R)-2-[4-(​4-​cyano-​2-f​luoro​phen​oxy)​pheno​xy]​propionic acid butyl ester; (​R)-2-[4-(​4-​cyano-​2-f​luoro​phen​oxy)​pheno​xy]​propionic acid butyl ester; Butyl (2R)-2-[4-(4-cyano-2-fluoranyl-phenoxy)phenoxy]propanoate; Butyl (R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate; Butyl​ (2R)-2-[4-(4-​cyano-2-f​luorophen​oxy)pheno​xy]propionate; Clincher; Cyhalofop Butyl; Cyhalofop butyl ester

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 14 13  0  0  0  0            999 V2000
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3819

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC(=O)NC(=O)C(=N\OC)\C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+

> <INCHI_KEY>
InChIKey=XERJKGMBORTKEO-VZUCSPMQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.780844772228857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.075290206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-2-[(ethylcarbamoyl)amino]-2-oxoethenecarbonimidoyl cyanide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.06612831900000019

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
198.1793

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.628273475249717

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.385165972186631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5566052266416834

> <JCHEM_POLAR_SURFACE_AREA>
103.58000000000001

> <JCHEM_REFRACTIVITY>
46.778000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymoxanil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3819

> <NAME>
Cymoxanil

> <CAS>
57966-95-7

> <SYNONYMS>
(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide; (2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)ethanamide; (E)-1-(2-Cyano-2-methoxyiminoacetyl)-3-ethylurea; 2-Cyano-N-((ethylamino)carbonyl)-2-(methoxyimino)-acetamide; 2-Cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)acetamide

> <TYPES>
Organic Compound; Pesticide; Amine; Nitrile; Ether; Amide; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301002D          

 11 10  0  0  0  0            999 V2000
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3821

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)

> <INCHI_KEY>
InChIKey=NOQGZXFMHARMLW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.928800548799368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-1.336131124

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
160.1711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.490520301803471

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4990595217114056

> <JCHEM_PKA_STRONGEST_BASIC>
2.1901413899728013

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
38.4526

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daminozide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3821

> <NAME>
Daminozide

> <CAS>
1596-84-5

> <SYNONYMS>
N-(Dimethylamino)succinamic acid

> <TYPES>
Organic Compound; Pesticide; Hydrazine; Amide; Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

$$$$

  Mrv0541 04251301002D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3822

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CSC(=S)N(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=QAYICIQNSGETAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.072688446705758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.02853971

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-1,3,5-thiadiazinane-2-thione

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.2834316753333332

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
162.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.060433469136976

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
46.172999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazon

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3822

> <NAME>
Dazomet

> <CAS>
533-74-4

> <SYNONYMS>
2-Thio-3,5-dimethyltetrahydro-1,3,5-thiadiazine; 3,5-Dimethyl-1,3,5-(2H)-tetrahydrothiadiazine-2-thione; 3,5-Dimethyl-2-thionotetrahydro-1,3,5-thiadiazine; 3,5-Dimethyltetrahydro-1,3,5-2H-thiadiazine-2-thione; 3,5-Dimethyltetrahydro-1,3,5-thiadiazine-2-thione; 3,5-Dimethyltetrahydro-2H-1,3,5-thiadiazine-2-thione; Basamid; Crag 974; Dazoberg; Dimethylformocarbothialdine; DMTT; Mylone; NSC 4737; Tetrahydro-2H-3,5-dimethyl-1,3,5-thiadiazine-2-thione; Tetrahydro-3,5-dimethyl-2H-1,3,5-thiadiazine-2-thione; Tiazon; UCC 974

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Lachrymator; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301002D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  2   2   1  12  -1
M  END
> <DATABASE_ID>
T3D3823

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

> <INCHI_KEY>
InChIKey=BIXZHMJUSMUDOQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.9769100818673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
205.964982796

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4Cl2N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-4-nitroaniline

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.292393404

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
207.014

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.440674362432496

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545437961690351

> <JCHEM_POLAR_SURFACE_AREA>
71.84

> <JCHEM_REFRACTIVITY>
47.6927

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
batran

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3823

> <NAME>
Dichloran

> <CAS>
99-30-9

> <SYNONYMS>
2,6-Dichloro-4-nitroaniline; DCNA; Dicloran

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Food Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 02241204222D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0344

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Hg]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
InChIKey=XEBWQGVWTUSTLN-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.237212231675556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
338.023055104

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8HgO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmercurio acetate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8455000000000001

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
336.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.650237677577835

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.1904

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anticon

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0344

> <NAME>
Phenylmercuric acetate

> <CAS>
62-38-4

> <SYNONYMS>
(acetato)phenylmercury; (acetato-kappao)(phenyl)mercury; (acetato-o)phenylmercury; (aceto)phenylmercury; (acetoxymercuri)benzene; (acetoxymercurio)-benzene; Acetato(phenyl)mercury; Acetoxyphenylmercury; Advacide pma 18; Agrosan; Agrosan d; Agrosan gn 5; Algimycin; Algimycin 200; Anticon; Antimucin WBR; Antimucin WDR; Bufen; Bufen 30; C.I. Pigment Green 2; Cekusil; Celmer; Ceresan; Ceresan universal; Ceresol; Contra creme; Cosan pma; Dyanacide; Femma; FMA; Fungicide r; Fungitox; Fungitox or; Gallotox; Hexasan; Hexasan (fungicide); Hexasan, fungicide; Hong nien; Hostaquick; Hostaquik; Intercide 60; Intercide PMA 18; Kwiksan; Leytosan; Liquiphene; Lorophyn; Meracen; Mercron; Mercuriphenyl acetate; Mercuron; Mercury phenyl acetate; Mergal A25; Mersolite; Mersolite 8; Mersolite d; Metasol 30; Neantina; Nildew AC 30; Norforms; Nuodex PMA 18; Nylmerate; Pamisan; Panomatic; Parasan; Phenmad; Phenomercuric acetate; Phenyl mercuric acetate; Phenylmercuriacetate; Phenylmercuric acetate (NF); Phenylmercuric acetic acid; Phenylmercury acetate; Phenylmercury deriv; Phenylmercury(II) acetate; Phenylmercury(II)acetate; Phenylquecksilberacetate; PHIX; PMA; Pma (fungicide); PMAC; Pmacetate; PMAL; PMAS; Programin; Purasan-sc-10; Puraturf 10; Quicksan; Quicksan 20; Riogen; Ruberon; Samtol; Sanitized SPG; Sanitol; Sanmicron; Scutl; Seedtox; Setrete; Shimmer-ex; Shimmerex; Spor-kil; Spruce seal; TAG; Tag; Tag fungicide; Tag HL 331; Tag HL-331; Trigosan; Troysan 30; Troysan PMA 30; Unisan; Verdasan; Volpar; Zaprawa nasienna r; Ziarnik

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Pesticide; Organometallic; Pollutant; Synthetic Compound

$$$$

  Mrv0541 04251301002D          

 25 27  0  0  0  0            999 V2000
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3825

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3

> <INCHI_KEY>
InChIKey=QNXAVFXEJCPCJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.371546715331306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
404.98654352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10Cl2FN5O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.761012937666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
406.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762825779232852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.007650647347892

> <JCHEM_POLAR_SURFACE_AREA>
98.48000000000002

> <JCHEM_REFRACTIVITY>
101.25169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3825

> <NAME>
Diclosulam

> <CAS>
145701-21-9

> <SYNONYMS>
2-[(2,6-Dichlorobenzyl)sulfonyl]-5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301002D          

 15 14  0  0  0  0            999 V2000
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3826

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(OC)O\C(C)=C\C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+

> <INCHI_KEY>
InChIKey=VEENJGZXVHKXNB-VOTSOKGWSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.781702975838304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
237.076609139

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16NO5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[(dimethoxyphosphoryl)oxy]-N,N-dimethylbut-2-enamide

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.2426599843333343

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
237.1901

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7585936499296153

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
56.5413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicrotophos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3826

> <NAME>
Dicrotophos

> <CAS>
141-66-2

> <SYNONYMS>
(e)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate; (e)-Phosphoric acid, 3-(dimethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester; 3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide; 3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide; Bidrin; Dimethyl (e)-2-dimethyl-carbamoyl-1-methylvinyl phosphate

> <TYPES>
Organic Compound; Pesticide; Amine; Organophosphate; Amide; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301002D          

 17 17  0  0  0  0            999 V2000
    0.4875   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.6527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    0.8544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3830

> <DATABASE_NAME>
t3db

> <SMILES>
COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=JLYFCTQDENRSOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.853954836024577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
275.074677222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18ClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.9216897300000007

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
275.795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.7276928103649

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1047048987393415

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
71.4557

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethenamid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3830

> <NAME>
Dimethenamid

> <CAS>
87674-68-8

> <SYNONYMS>
2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxy-2-propanyl)acetamide; 2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(1-methoxypropan-2-yl)acetamide; 2-Chloro-N-(2,4-dimethyl-3-thienyl)-N-(2-methoxy-1-methylethyl)acetamide; 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide; 2-Chloro-N-(2,4-dimethylthiophen-3-yl)-N-(2-methoxy-1-methylethyl)acetamide; Frontier Herbicide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 23 23  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  2  0  0  0  0
M  CHG  4   1  -1   2   1  12   1  13  -1
M  END
> <DATABASE_ID>
T3D3832

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC(C)=C)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3

> <INCHI_KEY>
InChIKey=PTFJIKYUEPWBMS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.000715964642513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
333.093640566

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14F3N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-N-(2-methylprop-2-en-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.170525584666667

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
333.2632

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.573727559520383

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
79.303

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethalfluralin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3832

> <NAME>
Ethalfluralin

> <CAS>
55283-68-6

> <SYNONYMS>
(2,6-Dinitro-4-(trifluoromethyl)phenyl)ethyl(2-methylprop-2-enyl)amine; Buvilan; Edge; N-Ethyl-a,a,a-trifluoro-N-(2-methylallyl)-2,6-dinitro-p-toluidine; N-Ethyl-N-(2-methyl-2-propen-1-yl)-2,6-dinitro-4-(trifluoromethyl)aniline; N-Ethyl-N-(2-methyl-2-propenyl)-2,6-dinitro-4-(trifluoromethyl)aniline; N-Ethyl-N-(2-methylallyl)-2,6-dinitro-4-trifluoromethylaniline; Sonalan; Sonalen

> <TYPES>
Organic Compound; Amine; Organofluoride; Food Toxin; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 26 28  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3834

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3

> <INCHI_KEY>
InChIKey=IXSZQYVWNJNRAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21871270716091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.169685395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23F2NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.622305768666667

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MASS>
359.4096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7358441144302292

> <JCHEM_POLAR_SURFACE_AREA>
30.82

> <JCHEM_REFRACTIVITY>
97.93030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoxazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3834

> <NAME>
Etoxazole

> <CAS>
153233-91-1

> <SYNONYMS>
(RS)-5-tert-butyl-2-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenetole; 2-(2,6-Difluorophenyl)-4-(4-(1,1-dimethylethyl)-2-ethoxyphenyl)-4,5-dihydrooxazole

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 22 24  0  0  1  0            999 V2000
    1.6969   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -2.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -2.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -4.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -5.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -2.9942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -1.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -1.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3071   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  2 15  1  0  0  0  0
 15 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3836

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=N[C@](C)(C(=O)N1NC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1

> <INCHI_KEY>
InChIKey=LMVPQMGRYSRMIW-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19376875863514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.109232871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-methyl-2-(methylsulfanyl)-4-phenyl-1-(phenylamino)-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.741305591333334

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
311.401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.338636346010034

> <JCHEM_PKA_STRONGEST_BASIC>
0.9812010668925182

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
91.09760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenamidone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3836

> <NAME>
Fenamidone

> <CAS>
161326-34-7

> <SYNONYMS>
(5S)-3,5-Dihydro-5-methyl-2-(methylthio)-5-phenyl-3-(phenylamino)-4H-imidazol-4-one; (5S)-3-Anilino-5-methyl-2-(methylsulfanyl)-5-phenyl-3,5-dihydro-4H-imidazol-4-one; (5S)-3-Anilino-5-methyl-2-(methylthio)-5-phenyl-3,5-dihydro-4H-imidazol-4-one; (5S)-5-Methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamino)-3,5-dihydro-4H-imidazol-4-one; (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; (S)-1-Anilino-4-methyl-2-methylthio-4-phenylimidazolin-5-one; (S)-4-Methyl-2-(methylthio)-4-phenyl-1-(phenylamino)-1H-imidazol-5(4H)-one

> <TYPES>
Organic Compound; Pesticide; Amine; Hydrazine; Ether; Amide; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09061400432D          

 19 19  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3837

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)

> <INCHI_KEY>
InChIKey=ZCJPOPBZHLUFHF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.952671996077456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.105800777

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22NO3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{ethoxy[3-methyl-4-(methylsulfanyl)phenoxy]phosphoryl}(propan-2-yl)amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.314405651666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
303.357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.538661240658698

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
81.54230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenamiphos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3837

> <NAME>
Fenamiphos

> <CAS>
22224-92-6

> <SYNONYMS>
BAY SRA 3886; Ethyl 3-methyl-4-(methylthio)phenyl 1-methylethylphosphoramidate, 9CI; Ethyl 3-methyl-4-(methylthio)phenyl isopropylamidophosphate; Ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate; Ethyl 4-(methylthio)m-tolyl isopropylphosphoroamidate; Ethyl 4-methylthio-m-tolyl isopropylphosphoramidate, 8CI; Ethyl-4-(methylthio)-m-tolyl isopropylphosphoramidate; m-Cresol, 4-(methylthio)-, ethyl isopropylphosphoramidate; Methaphenamiphos; Nemacur; Nemacur p; Phenamifos sulfoxide; Phenamiphos

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 19 20  0  0  0  0            999 V2000
   -0.2600   -0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.3402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.9902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -3.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3838

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

> <INCHI_KEY>
InChIKey=VDLGAVXLJYLFDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.534858186301296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.063634207

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.784996734

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
302.196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.343940131692186

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.400082778241468

> <JCHEM_PKA_STRONGEST_BASIC>
-2.658634760327287

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
78.21470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenhexamid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3838

> <NAME>
Fenhexamid

> <CAS>
126833-17-8

> <SYNONYMS>
Decree; Elevate; Fenhexamide; N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide; Teldor

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09051417102D          

 17 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3839

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)OC1=CC=C(C(C)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

> <INCHI_KEY>
InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.74284083246686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
277.017379701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12NO5PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-3-methyl-4-nitrophenyl phosphorothioate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.1150119569999997

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
277.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
73.51

> <JCHEM_REFRACTIVITY>
68.23320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl O-3-methyl-4-nitrophenyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3839

> <NAME>
Fenitrothion

> <CAS>
122-14-5

> <SYNONYMS>
Accothion; Aceothion; Agriya 1050; Agrothion; Akotion; American cyanamid cl-47,300; Arbogal; Bayer S 5660; Bis-Fenitrothion; Cekutrothion; Cyfen; Cytel; Cyten; Dicofen; Dimethyl 3-methyl-4-nitrophenyl phosphorothionate; Dimethyl 4-nitro-m-tolyl phosphorothionate; Falithion; Fenitox; Fenitrotion; Folithion; Folithion ec 50; Kotion; Macbar; MEP; MEP (Pesticide); MEP (Phosphorus insecticide); Metathio E-50; Metathion; Metathion E-50; Metathione; Metathionine; Metathionine E-50; Metation; Metation E-50; Methylnitrophos; Mglawik F; Nitrophos; Novathion; Nuvanol; O,O-DiMe O-(3-methyl-4-nitrophenyl) thiophosphate; O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate; O,O-Dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate; O,O-Dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate; O,O-Dimethyl O-(4-nitro-3-methylphenyl)thiophosphate; O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate; O,O-Dimethyl O-4-nitro-m-tolyl thiophosphate; O,O-Dimethyl-O-(3-methyl-4-nitro-phenyl)-monothiophosphate; O,O-Dimethyl-O-(3-methyl-4-nitrofenyl)-monothiofosfaat; O,O-Dimethyl-O-(4-nitro-5-methylphenyl)-thionophosphate; O,O-Dimetil-O-(3-metil-4-nitro-fenil)-monotiofosfato; O,O-Dimetil-O-(3-metil-4-nitrofenil) fosforotioato; Oleometathion; Oleosumifene; Ovadofos; Owadofos; Owadophos; Pennwalt C-4852; Phenitrothion; Sumifene; Sumigran; Sumithian; Sumithion; Sumitomo S-1102A; Tionfos 50 LE; Verthion

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Metabolite; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 27 28  0  0  0  0            999 V2000
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -7.3145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -5.8855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3840

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3

> <INCHI_KEY>
InChIKey=VAIZTNZGPYBOGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.703055901346126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
383.134442748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20F3NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.087035939333333

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
383.3616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7973823359380259

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
92.11350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusilade

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3840

> <NAME>
Fluazifop-butyl

> <CAS>
69806-50-4

> <SYNONYMS>
2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid butyl ester; 2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid, butyl ester; 2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic Acid Butyl Ester; Butyl (RS)-2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoate; Butyl 2-(4-((5-(trifluoromethyl)-2-pyridyl)oxy)phenoxy)propionate; Butyl 2-(4-([5-(trifluoromethyl)-2-pyridinyl]oxy)phenoxy)propanoate; Butyl 2-(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoate; Butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate; Butyl 2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionate; Fluazifop butyl; Fluazifop-p butyl; Fusilade; Halokon; Onecide

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 27 28  0  0  1  0            999 V2000
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -7.3145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -5.8855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 26  1  0  0  0  0
  8 27  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3841

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)[C@@H](C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1

> <INCHI_KEY>
InChIKey=VAIZTNZGPYBOGF-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70643978731807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
383.134442748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20F3NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.087035939333333

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
383.3616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7973823359380259

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
92.11350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3841

> <NAME>
Fluazifop-P-butyl

> <CAS>
79241-46-6

> <SYNONYMS>
2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid butyl ester; 2-(4-((5-(Trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoic acid, butyl ester; 2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic Acid Butyl Ester; Butyl (RS)-2-(4-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenoxy)propanoate; Butyl 2-(4-((5-(trifluoromethyl)-2-pyridyl)oxy)phenoxy)propionate; Butyl 2-(4-([5-(trifluoromethyl)-2-pyridinyl]oxy)phenoxy)propanoate; Butyl 2-(4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}phenoxy)propanoate; Butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate; Butyl 2-[4-(5-Trifluoromethyl-2-pyridyloxy)phenoxy]propionate; Fluazifop butyl; Fluazifop-p butyl; Fusilade; Halokon; Onecide

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 29 30  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7519   -2.9737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  CHG  4   7   1   8  -1  19   1  20  -1
M  END
> <DATABASE_ID>
T3D3842

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1=CC(=C(Cl)C(=C1NC1=C(Cl)C=C(C=N1)C(F)(F)F)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)

> <INCHI_KEY>
InChIKey=UZCGKGPEKUCDTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1929591655375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
463.95137928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H4Cl2F6N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
6.933711388999999

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MASS>
465.092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.180075754144078

> <JCHEM_PKA_STRONGEST_BASIC>
2.323087057087631

> <JCHEM_POLAR_SURFACE_AREA>
116.55999999999999

> <JCHEM_REFRACTIVITY>
88.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluazinam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3842

> <NAME>
Fluazinam

> <CAS>
79622-59-6

> <SYNONYMS>
3-Chloro-N-(3-chloro-5-trifluoromethyl-2-pyridyl)-α,α,α-trifluoro-2,6-dinitro-p-toluidine; 3-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2-pyridinamine; 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine; Fluazinan; Frowncide; Shirlan Flow; [3-Chloro-2,6-dinitro-4-(trifluoromethyl)phenyl][3-chloro-5-(trifluoromethyl)(2-pyridyl)]amine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301012D          

 24 25  0  0  0  0            999 V2000
    2.9684   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -2.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -1.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    0.7736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    0.0394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.1331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -1.4194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -6.4599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3843

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

> <INCHI_KEY>
InChIKey=IANUJLZYFUDJIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.218935064664628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
363.066460185

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13F4N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.2227001976666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
363.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575796702066459

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9694741932243445

> <JCHEM_POLAR_SURFACE_AREA>
55.32

> <JCHEM_REFRACTIVITY>
79.63820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluthiamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3843

> <NAME>
Flufenacet

> <CAS>
142459-58-3

> <SYNONYMS>
4'-Fluoro-N-isopropyl-2-(5-trifluoromethyl-1,3,4-thiadiazol-2-yloxy)acetanilide; Fluthiamide; N-(4-Fluorophenyl)-N-(1-methylethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide; N-(4-Fluorophenyl)-N-(propan-2-yl)-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide; N-(4-Fluorophenyl)-N-isopropyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yloxy]acetamide; N-(4-Fluorophenyl)-N-isopropyl-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy}acetamide; N-Isopropyl-(5-trifluoromethyl-1,3,4-thiadiazol-2-yl)-(4'-fluorooxyacetanilide); Thiafluamide

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 27 28  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3844

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)COC1=CC(N2N=CC(=C(C)C2=O)C(F)(F)F)=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3

> <INCHI_KEY>
InChIKey=DNUAYCRATWAJQE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.955127718288026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
408.049997441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClF4N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]phenoxy}acetate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.053950526666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MASS>
408.732

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943398317523329

> <JCHEM_POLAR_SURFACE_AREA>
68.20000000000002

> <JCHEM_REFRACTIVITY>
87.36859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy}acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3844

> <NAME>
Flufenpyr-ethyl

> <CAS>
188489-07-8

> <SYNONYMS>
Ethyl 2-chloro-5-[1,6-dihydro-5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-fluorophenoxyacetate; Ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1(6H)-pyridazinyl]phenoxy}acetate; Ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

 22 24  0  0  0  0            999 V2000
   -2.6462   -0.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3845

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3

> <INCHI_KEY>
InChIKey=RXCPQSJAVKGONC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.85011094912132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.044501657

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9F2N5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.7957779399999994

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
325.294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.80311605036336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.596297092563311

> <JCHEM_POLAR_SURFACE_AREA>
89.25

> <JCHEM_REFRACTIVITY>
85.4074

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3845

> <NAME>
Flumetsulam

> <CAS>
98967-40-9

> <SYNONYMS>
Broadstrike; N-(2,6-Difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide; N-(2,6-Difluorophenyl)-5-methyl[1,2,4]triazolo-[1,5-a]pyrimidine-2-sulfonamide; N-(2,6-Difluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 23 23  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
  9 23  2  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3849

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC(C)OC(=O)COC1=NC(F)=C(Cl)C(N)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)

> <INCHI_KEY>
InChIKey=OLZQTUCTGLHFTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.518197633449844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.091326167

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21Cl2FN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.806213056333332

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
367.243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.406510683775779

> <JCHEM_POLAR_SURFACE_AREA>
74.44

> <JCHEM_REFRACTIVITY>
89.168

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluroxypyr-meptyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3849

> <NAME>
Fluroxypyr-meptyl

> <CAS>
81406-37-3

> <SYNONYMS>
1-Methylheptyl ((4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy)acetate; 1-Methylheptyl (4-amino-3,5-dichloro-6-fluoro-2-pyridyloxy)acetate; 1-Methylheptyl [(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate; 2-Octanyl [(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetate; Fluroxypyr 1-methylheptyl ester; Fluroxypyr methyl heptyl; methylheptyl 2-(4-amino-3,5-dichloro-6-fluoro-2-pyridyloxy)acetate; octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate; Spotlight; Starane; [(4-amino-3,5-dichloro-6fluoro-2-pyridinyl)oxy]acetic acid

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Ether; Ester; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417082D          

 22 24  0  0  0  0            999 V2000
    2.9557    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.8913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    5.0991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.2413    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3850

> <DATABASE_NAME>
t3db

> <SMILES>
C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

> <INCHI_KEY>
InChIKey=FQKUGOMFVDPBIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.397715658524767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
315.100330438

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15F2N3Si

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.683199999999999

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
315.3927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3186647414563955

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
89.79

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flusilazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3850

> <NAME>
Flusilazole

> <CAS>
85509-19-9

> <SYNONYMS>
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole, 9CI; Bis(4-fluorophenyl)methyl(1H-1,2,4-triazol-1-ylmethyl)silane; DPD 78710F; DPX-N6573; Flusilazol; Fluzilazol; Nustar; Olymp; PPX-H6573; Punch; Punch (pesticide); Punch 40EC; Sanction

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Food Toxin; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301022D          

 25 27  0  0  0  0            999 V2000
    2.1487   -4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -5.0001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053   -6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -6.6501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -6.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -6.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -6.6501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -5.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -5.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -6.2331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -6.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -7.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -5.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583   -5.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653   -5.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -4.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -4.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -5.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -5.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 11 23  2  0  0  0  0
  5 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3851

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)CSC1=C(Cl)C=C(F)C(=C1)\N=C1/SC(=O)N2CCCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-

> <INCHI_KEY>
InChIKey=ZCNQYNHDVRPZIH-JXAWBTAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.534688644040955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
403.022738653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15ClFN3O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(2-chloro-4-fluoro-5-{[(1Z)-3-oxo-hexahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)sulfanyl]acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.5069394760000003

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
403.879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.711175268686196

> <JCHEM_POLAR_SURFACE_AREA>
62.21000000000001

> <JCHEM_REFRACTIVITY>
99.14009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluthiacet-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3851

> <NAME>
Fluthiacet-methyl

> <CAS>
117337-19-6

> <SYNONYMS>
Methyl ((2-chloro-4-fluoro-5-((tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino)phenyl)thio)acetate; Methyl ({2-chloro-4-fluoro-5-[(Z)-(3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl}sulfanyl)acetate; Methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate; Methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)sulfanyl]acetate; Methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)thio]acetate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051416332D          

 16 17  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.2210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    0.3960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3853

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)(Cl)SN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H

> <INCHI_KEY>
InChIKey=HKIOYBQGHSTUDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
25.035986361469675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.902832188

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H4Cl3NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(trichloromethyl)sulfanyl]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.783400406666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
296.558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
66.58840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
folpet

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3853

> <NAME>
Folpet

> <CAS>
133-07-3

> <SYNONYMS>
2-((Trichloromethyl)thio)-1H-Isoindole-1,3(2H)-dione; 2-(Trichloromethylsulfanyl)isoindole-1,3-dione; 2-[(Trichloromethyl)sulfanyl]-1H-isoindole-1,3(2H)-dione; 2-[(Trichloromethyl)thio]-1H-Isoindole-1,3(2H)-dione; 2-[(Trichloromethyl)thio]-1H-isoindole-1,3(2H)-dione, 9CI; Acryptan; Cosan I; Cosan T; Diutrid; Faltan; Faltex; Folnit; Folpan; Folpel; Folpex; Ftalan; Fungitrol; Fungitrol 11; Fungitrol II; Intercide TMP; Murphy'S rose fungicide; N-((Trichloromethyl)thio)-Phthalimide; N-(Trichlor-methylthio)-phthalamid; N-(Trichlormethylthio)phthalimide; N-(Trichloromethanesulphenyl)phthalimide; N-(Trichloromethyl)thiophthalimide; N-(Trichloromethylmercapto)phthalimide; N-(Trichloromethylthio)phthalimide; N-[(Trichloromethyl)thio]-Phthalimide; N-[(Trichloromethyl)thio]phthalimide; Ortho phaltan 50W; Orthophaltan; Phaltan; Phaltane; Phalton; Phthalan; Phthalic acid,imide,N-trichloromethyl sulfenyl; Phthaltan; Spolacid; Thiophal; Trichlormethylthioimid kyseliny ftalove; Trichloromethyl(thio)phthalimide; Trichloromethylthiophthalimide; Trifol; Troysan anti-mildew O; Vinicoll

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Food Toxin; Metabolite; Lachrymator; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09051417032D          

 28 29  0  0  0  0            999 V2000
    1.9605    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    5.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.3536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336    0.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402    2.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    6.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    2.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    4.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    3.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -1.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    4.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    3.5916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  4  0  0  0
 17 13  2  0  0  0  0
 18  9  2  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  2  0  0  0  0
 22 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25  6  1  0  0  0  0
 26  3  1  0  0  0  0
 26  7  1  0  0  0  0
 27  4  1  0  0  0  0
 27 11  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3856

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

> <INCHI_KEY>
InChIKey=FMGZEUWROYGLAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77375340285913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
434.041145261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15ClN6O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.0767386136666666

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
434.812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.222739531854897

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9010342643635094

> <JCHEM_PKA_STRONGEST_BASIC>
-1.162333224345049

> <JCHEM_POLAR_SURFACE_AREA>
167.11999999999998

> <JCHEM_REFRACTIVITY>
109.88049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-chloro-5-{[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3856

> <NAME>
Halosulfuron-methyl

> <CAS>
100784-20-1

> <SYNONYMS>
A 841101; Battalion; C.i. Natural Brown 3; Halosulfuron-methyl, BSI; Inpool; Manage; MON 12000; MON 12037; NC 319; Permit; Permit 75WG; Sandea; Sempra

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3858

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

> <INCHI_KEY>
InChIKey=IUGDILGOLSSKNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54602419291573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
315.982462717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.642282403333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
317.595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.236448043301623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626163138041106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.479305922678958

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.66789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxychlor

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3858

> <NAME>
HPTE

> <CAS>
2971-36-0

> <SYNONYMS>
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis(P-hydroxyphenyl)ethane; 1,1-Bis(4-hydroxyphenyl)-2,2,2-trichloroethane; 1,1-Bis(P-hydroxyphenyl)-2,2,2-trichloroethane; 2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane; 2,2-Bis(P-hydroxyphenyl)-1,1,1-trichloroethane; 4,4'-(2,2,2-Trichloroethylidene)diphenol; alpha,alpha-Bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane; hydroxychlor; P,P'-(2,2,2-trichloroethylidene)diphenol; P,P'-HO-ddt; P,P'-hydroxy-ddt

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 16 16  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3859

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)OC(=O)N1CCCCC1CCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3

> <INCHI_KEY>
InChIKey=QLHULAHOXSSASE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.160236513548416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
229.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butan-2-yl 2-(2-hydroxyethyl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.6122512423333326

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
229.3159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.923174449744579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3950034956817206

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
62.54420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icaridin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3859

> <NAME>
Icaridin

> <CAS>
119515-38-7

> <SYNONYMS>
1-(1-Methylpropoxycarbonyl)-2-(2-hydroxyethyl)piperidine; 1-Methylpropyl 2-(2-hydroxyethyl)-1-piperidinecarboxylate; 1-Methylpropyl 2-(2-hydroxyethyl)piperidine-1-carboxylate; Bayrepel; Cutter Advanced; Methylpropyl 2-(2-hydroxyethyl)piperidinecarboxylate; Picaridin; Propidine; sec-Butyl 2-(2-hydroxyethyl)-1-piperidinecarboxylate

> <TYPES>
Organic Compound; Amine; Ether; Ester; Household Toxin; Synthetic Compound; Insect Repellent

$$$$

  Mrv0541 04251301022D          

 22 23  0  0  0  0            999 V2000
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -5.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3861

> <DATABASE_NAME>
t3db

> <SMILES>
COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)

> <INCHI_KEY>
InChIKey=NUPJIGQFXCQJBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.93359538845918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
305.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.340723910333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
305.3291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.701640447532679

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6406816084662013

> <JCHEM_PKA_STRONGEST_BASIC>
1.5148103256979901

> <JCHEM_POLAR_SURFACE_AREA>
100.88000000000001

> <JCHEM_REFRACTIVITY>
79.5942

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazamox

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3861

> <NAME>
Imazamox

> <CAS>
114311-32-9

> <SYNONYMS>
2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-5-(methoxymethyl)-3-pyridinecarboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methoxymethylnicotinic Acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-(methoxymethyl)-3-pyridinecarboxylic Acid; 5-(Methoxymethyl)-2-[4-methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; 5-(Methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; 5-Methoxymethyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)nicotinic acid; Annex; Imazamox; Pulsar: Raptor

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 20 21  0  0  0  0            999 V2000
    4.3197   -0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3862

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1(C)NC(=NC1=O)C1=NC=C(C)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)

> <INCHI_KEY>
InChIKey=PVSGXWMWNRGTKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.714503597231406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
275.126991425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.5015377743985137

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
275.3031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6734544829551083

> <JCHEM_PKA_STRONGEST_BASIC>
1.7601333330581446

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
72.86829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)-5-methylpyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3862

> <NAME>
Imazapic

> <CAS>
104098-48-8

> <SYNONYMS>
2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid; 2-(5-Isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylnicotinic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-3-pyridinecarboxylic acid; 5-Methyl-2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid; 5-Methyl-2-[4-methyl-4-(methylethyl)-5-oxo(2-imidazolin-2-yl)]pyridine-3-carboxylic acid; 5-Methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; 5-Methyl-2-[5-methyl-5-(1-methylethyl)-4-oxo-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid; Cadre; Imazameth; Imazapic; Imazmethyapyr

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 23 25  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3863

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1(C)N=C(NC1=O)C1=C(C=C2C=CC=CC2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)

> <INCHI_KEY>
InChIKey=CABMTIJINOIHOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73297064789913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
311.126991425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.726476818915258

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
311.3352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.702196791349468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.668946735318157

> <JCHEM_PKA_STRONGEST_BASIC>
1.7675915018988337

> <JCHEM_POLAR_SURFACE_AREA>
91.64999999999999

> <JCHEM_REFRACTIVITY>
84.10530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazaquin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3863

> <NAME>
Imazaquin

> <CAS>
81335-37-7

> <SYNONYMS>
2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)quinoline-3-carboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-3-quinolinecarboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-quinoline-3-carboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)quinoline-3-carboxylic acid; 2-(5-Isopropyl-5-methyl-4-oxo-2-imidazolin-2-yl)-3-quinolinecarboxylic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinolinecarboxylic Acid; 2-[4-Methyl-4-(1-methylethyl)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid; Imazaquin acid; Imazaquinacid; Scepter

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 36 39  0  0  1  0            999 V2000
   -0.6895   -0.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -0.5024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    0.6627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.4414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6021   -3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -3.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -4.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -3.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3864

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

> <INCHI_KEY>
InChIKey=VBCVPMMZEGZULK-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.55534719123111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
527.070712235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17ClF3N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4aS)-7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
5.389439211666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
527.834

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.434421712212473

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
112.01350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
avent

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3864

> <NAME>
Indoxacarb

> <CAS>
173584-44-6

> <SYNONYMS>
Avaunt; Steward

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Ester; Insecticide; Carbamate; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204562D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0348

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Hg]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=BRMYZIKAHFEUFJ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.217201478724615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.997234284

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6HgO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)mercurio acetate

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.8134

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
318.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercuric acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0348

> <NAME>
Mercury(II) acetate

> <CAS>
1600-27-7

> <SYNONYMS>
Bis(acetyloxy)mercury; Diacetoxymercury; Mercuriacetate; Mercuric acetate; Mercuric diacetate; Mercury acetate; Mercury di(acetate); Mercury diacetate; Mercury(2+) acetate; Mercury(II) acetic acid; Mercuryl acetate

> <TYPES>
Mercury Compound; Organic Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

 28 28  0  0  0  0            999 V2000
   -1.6406    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.2292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    0.6417    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5028    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    0.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.2458    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 27  1  0  0  0  0
M  CHG  2   9  -1  28   1
M  END
> <DATABASE_ID>
T3D3865

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC(=O)C1=C(C=C(I)C=C1)S(=O)(=O)[N-]C(=O)NC1=NC(OC)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1

> <INCHI_KEY>
InChIKey=JUJFQMPKBJPSFZ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91305228346003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
528.952891958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13IN5NaO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [5-iodo-2-(methoxycarbonyl)benzenesulfonyl][(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.9993096939999995

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
529.242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.070190459388122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.451501173276538

> <JCHEM_PKA_STRONGEST_BASIC>
0.30063455626301494

> <JCHEM_POLAR_SURFACE_AREA>
146.67000000000002

> <JCHEM_REFRACTIVITY>
104.94460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [5-iodo-2-(methoxycarbonyl)benzenesulfonyl][(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3865

> <NAME>
Iodosulfuron-methyl-sodium

> <CAS>
144550-36-7

> <SYNONYMS>
Iodosulfuron-methyl sodium salt

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09061400442D          

 21 22  0  0  0  0            999 V2000
    3.4624   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.2111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    3.9291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  4  0  0  0
 16 12  2  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3866

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N=C(O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)

> <INCHI_KEY>
InChIKey=ONUFESLQCSAYKA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.6376869325209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.033396711

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13Cl2N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)imidazolidine-1-carboximidic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.111229343333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
330.167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.704016298484778

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.945940183058016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4719146137160224

> <JCHEM_POLAR_SURFACE_AREA>
73.21000000000001

> <JCHEM_REFRACTIVITY>
78.1584

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kidan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3866

> <NAME>
Iprodione

> <CAS>
36734-19-7

> <SYNONYMS>
'rovral' HN; 1-Isopropyl carbamoyl-3-(3,5-dichlorophenyl)-hydantoin; 1-Isopropylcarbamoyl-3-(3,5-dichlorophenyl)hydantoin; 3-(3,5-Dichlorophenyl)-1-(1-methylethyl)carbamoylhydantion; 3-(3,5-Dichlorophenyl)-1-(1-methylethyl)carbamoylhydantoin; 3-(3,5-Dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide, 9CI; Anfor; Cda roval; Glycophen; Glycophen anphor; Glycophene; Ipcdph; Iprodial; Iprodine; Kidan; Promidione; Roval dust; Roval flo; Roval green; Roval WP; Rovral; Rovral 50WP; Rovral flo; Rovral PM; Rovrol; Turbair roval; Verisan

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Food Toxin; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301032D          

 24 26  0  0  0  0            999 V2000
    2.5044   -2.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -0.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    0.9502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    1.0113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -0.2149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -0.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3868

> <DATABASE_NAME>
t3db

> <SMILES>
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=OYIKARCXOQLFHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.395108275944118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.043913182

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12F3NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclopropyl-4-[2-methanesulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazole

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1386319186666665

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
359.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.596825772874425

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4806632027843395

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
80.39590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxaflutole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3868

> <NAME>
Isoxaflutole

> <CAS>
141112-29-0

> <SYNONYMS>
(5-Cyclopropyl-1,2-oxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone; (5-Cyclopropyl-4-isoxazolyl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)methanone; (5-Cyclopropyl-4-isoxazolyl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanone; 4-(2-Methanesulphonyl-4-trifluoromethylbenzoyl)-5-cyclopropyl Isoxazole; 5-Cyclopropyl-4-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]isoxazole; Annex; Merlin

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

 31 32  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  25   1  26  -1
M  END
> <DATABASE_ID>
T3D3869

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=CONWAEURSVPLRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49282096476546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
461.048914161

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15ClF3NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyloxy}propanoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.448336871666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
461.773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.893467727489483

> <JCHEM_POLAR_SURFACE_AREA>
107.64999999999998

> <JCHEM_REFRACTIVITY>
102.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactofen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3869

> <NAME>
Lactofen

> <CAS>
77501-63-4

> <SYNONYMS>
1'-(Carboethoxy)ethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate; 1-Ethoxy-1-oxo-2-propanyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate; 1-Ethoxy-1-oxopropan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate; 2-Ethoxy-1-methyl-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate; 5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoic acid 2-ethoxy-1-methyl-2-oxoethyl ester; Cobra; Phoenix

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051415452D          

 19 18  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3870

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=JXSJBGJIGXNWCI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.80894125558934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
330.036066232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19O6PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}butanedioate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.8572832056666668

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
330.358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.821451036028483

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
78.18230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paladin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3870

> <NAME>
Malathion

> <CAS>
121-75-5

> <SYNONYMS>
Carbofos; Carbophos; Compound 4049; Derbac-M; Diethyl (dimethoxyphosphinothioylthio)succinate; Experimental insecticide 4049; Insecticide no. 4049; Karbofos; Malathione; Maldison; Mercaptosuccinic acid diethyl ester; Mercaptothion; Mercaptotion; MLT; Noury; O,O-Dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl); O,O-Dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate; O,O-Dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate; O,O-Dimethyl S-1,2-di(ethoxycarbamyl)ethyl; O,O-Dimethyldithiophosphate diethylmercaptosuccinate; Oleophosphothion; Ovide; Prioderm; [(Dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Drug; Cholinesterase Inhibitor; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

 22 18  0  0  0  0            999 V2000
   -2.5006   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    1.0313    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.9332   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7910   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055    0.2062    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    8.7910   -1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196   -2.6813    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  6   3  -1   9  -1  13  -1  19  -1  21   2  22   2
M  END
> <DATABASE_ID>
T3D3872

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn++].[Zn++].[S-]C(=S)NCCNC([S-])=S.[S-]C(=S)NCCNC([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/2C4H8N2S4.Mn.Zn/c2*7-3(8)5-1-2-6-4(9)10;;/h2*1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;;2*+2/p-4

> <INCHI_KEY>
InChIKey=CHNQZRKUZPNOOH-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.943892077357248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
538.749958138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12MnN4S8Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion zinc(2+) ion bis(({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide)

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.9688125666666665

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
541.075

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3376019688627485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7354489553978434

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
60.75899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion zinc(2+) ion bis(({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3872

> <NAME>
Mancozeb

> <CAS>
8018-01-07

> <SYNONYMS>
((1,2-Ethanediylbis(carbamodithioato))(2-)) manganese zinc salt; Acarie M; Agrox 16D; Blecar MN; Carmazine; Crittox MZ; Dithane; Dithane 945; Fore; Karamate; Kascade; Mancofol; Mancomix; Mancozin; Maneb-zinc; Manoseb; Manzin 80; Marzidan; Marzin; Policar; Tritogol MZ; Zimanat; Zimaneb

> <TYPES>
Pesticide; Pollutant; Household Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09051414492D          

 16 16  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3873

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=YZBOVSFWWNVKRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.481124302419353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butoxycarbonyl)benzoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.9582047026666665

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
222.2372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.08472720984912

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956425236846911

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
59.21310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monobutyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3873

> <NAME>
Monobutylphthalate

> <CAS>
131-70-4

> <SYNONYMS>
-N-butyl-phthalate; 2-(Butoxycarbonyl)benzoate; 2-(Butoxycarbonyl)benzoic acid; Butyl hydrogen phthalate; Mono-N-butyl phthalate; MONOBUTYL PHTHALATE; Monobutylphthalic acid; Phthalic acid Monobutyl Ester; Phthalic acid, monobutyl ester

> <TYPES>
Organic Compound; Plasticizer; Solvent; Ether; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

 33 34  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 12 21  1  0  0  0  0
 10 22  2  0  0  0  0
  7 23  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
  5 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3875

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(C=C(CNS(C)(=O)=O)C=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)

> <INCHI_KEY>
InChIKey=NIFKBBMCXCMCAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.968662260195345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
503.078068675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5O9S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-(methanesulfonamidomethyl)benzoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5475628746666668

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
503.507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.683674313215397

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.463309427575753

> <JCHEM_PKA_STRONGEST_BASIC>
1.676696634380636

> <JCHEM_POLAR_SURFACE_AREA>
191.98

> <JCHEM_REFRACTIVITY>
116.62079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-4-(methanesulfonamidomethyl)benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3875

> <NAME>
Mesosulfuron-methyl

> <CAS>
208465-21-8

> <SYNONYMS>
Methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-{[(methylsulfonyl)amino]methyl}benzoate; Methyl 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-[[(methylsulfonyl)amino]methyl]benzoate; Methyl 2-{[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-4-{[(methylsulfonyl)amino]methyl}benzoate; Methyl 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-4-{[(methylsulfonyl)amino]methyl}benzoate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09061400442D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3878

> <DATABASE_NAME>
t3db

> <SMILES>
COP(N)(=O)SC

> <INCHI_IDENTIFIER>
InChI=1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)

> <INCHI_KEY>
InChIKey=NNKVPIKMPCQWCG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.074182257591042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
141.001335707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H8NO2PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[methoxy(methylsulfanyl)phosphoryl]amine

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.31829000733333335

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MASS>
141.129

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.56858822605738

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
31.678600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tamaron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3878

> <NAME>
(±)-Methamidophos

> <CAS>
115182-35-9

> <SYNONYMS>
(±)-methamidophos; Acephate-met; Amidor; Chevron 9006; Chevron ortho 9006; Filitox; Hamidop; Metamidofos estrella; Metamidophos; Methamidophos; Methyl phosphoramidothioate; Methyl phosphoramidothioate ((MeO)(MeS)P(O)(NH2)); Monitor; Monitor (insecticide); MTD; O,S-Dimethyl amidothiophosphate; O,S-Dimethyl phosphoramidothioate; O,S-Dimethyl phosphoramidothiolate; O,S-Dimethyl phosphoroamidothioate; O,S-Dimethylphosphoroamidothioate; Ortho monitor; Patrole; Phosphoramidothioic acid, O,S-dimethyl ester; Pillaron; Sniper; Tahmabon; Tamanox; Tamaron

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Amide; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

 16 16  0  0  0  0            999 V2000
   -0.9717    3.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3879

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NN(CSP(=S)(OC)OC)C(=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

> <INCHI_KEY>
InChIKey=MEBQXILRKZHVCX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.16684647813822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
301.961855432

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11N2O4PS3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(5-methoxy-2-oxo-2,3-dihydro-1,3,4-thiadiazol-3-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
2.292741286333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
302.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154570327161598

> <JCHEM_POLAR_SURFACE_AREA>
60.360000000000014

> <JCHEM_REFRACTIVITY>
70.0086

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl [(5-methoxy-2-oxo-1,3,4-thiadiazol-3-yl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3879

> <NAME>
Methidathion

> <CAS>
950-37-8

> <SYNONYMS>
Phosphorodithioic acid, S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl ester; S-(2,3-dihydro-5-Methoxy-2-oxo-1,3,4-thiadiazol-3-methyl) dimethyl phosphorothiolothionate; S-[(5-Methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate; Supracide

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

 27 28  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
  9 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3880

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)

> <INCHI_KEY>
InChIKey=QCAWEPFNJXQPAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.387422255151456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-N'-(3-methoxy-2-methylbenzoyl)-3,5-dimethylbenzohydrazide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.748839795666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
368.4693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903104787930634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0480438754365142

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
108.9619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyfenozide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3880

> <NAME>
Methoxyfenozide

> <CAS>
161050-58-4

> <SYNONYMS>
3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide; N'-(tert-butyl)-n'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide; N-Tert-butyl-n'-(3-methoxy-O-toluoyl)-3,5-xylohydrazide

> <TYPES>
Organic Compound; Pesticide; Amine; Hydrazine; Ether; Amide; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3881

> <DATABASE_NAME>
t3db

> <SMILES>
COCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=XNWFRZJHXBZDAG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.218852115299121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
76.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyethan-1-ol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.5655525769999998

> <ALOGPS_LOGS>
1.03

> <JCHEM_MASS>
76.0944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122038740886559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745420254736219

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
19.3048

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3881

> <NAME>
Methyl cellusolve

> <CAS>
9004-74-4

> <SYNONYMS>
1-Hydroxy-2-methoxyethane; 2-Hydroxyethyl methyl ether; 2-Methoxy-1-ethanol; 2-METHOXYETHANOL; 3-Oxa-1-butanol; beta-Methoxyethanol; HOCH2CH2OCH3; Methyl cellosolve; Methyl oxitol; Monomethyl ethylene glycol ether

> <TYPES>
Organic Compound; Solvent; Ether; Dye; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3882

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=NN=C(C(=O)N1N)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

> <INCHI_KEY>
InChIKey=FOXFZRUHNHCZPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.074560873199204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
214.08883178

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-6-tert-butyl-3-(methylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.9611163420000006

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
214.288

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1088550249379012

> <JCHEM_POLAR_SURFACE_AREA>
71.05

> <JCHEM_REFRACTIVITY>
57.9978

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sencor

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3882

> <NAME>
Metribuzin

> <CAS>
21087-64-9

> <SYNONYMS>
3-Methylthio-4-amino-6-tert-butyl-1,2,4-triazin-5-one; 4-Amino-6-(1,1-dimethylethyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one; 4-Amino-6-(2-methyl-2-propanyl)-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one; 4-Amino-6-tert-butyl-3-(methylthio)-as-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-methylsulfanyl-4H-[1,2,4]triazin-5-one; 4-Amino-6-tert-butyl-3-methylthio-1,2,4-triazin-5(4H)-one; 4-Amino-6-tert-butyl-3-methylthio-as-triazin-5-one; 4-Amino-6-tert-butyl-4,5-dihydro-3-methylthio-1,2,4-triazin-5-one; Sencor; Sencoral; Sencorer; Sencorex L.F.; Sengoral

> <TYPES>
Organic Compound; Pesticide; Ether; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 26 27  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3883

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)

> <INCHI_KEY>
InChIKey=RSMUVYRMZCOLBH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64604131999764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.074303927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N5O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
2.1133142293333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
381.364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.07026454358438

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.456332650733271

> <JCHEM_PKA_STRONGEST_BASIC>
0.3006387241158782

> <JCHEM_POLAR_SURFACE_AREA>
149.46999999999997

> <JCHEM_REFRACTIVITY>
92.38210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metsulfuron-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3883

> <NAME>
Metsulfuron-methyl

> <CAS>
74223-64-6

> <SYNONYMS>
Metsulfuron methyl; Metsulfuron methyl ester

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 14 13  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3884

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C=C(C)OP(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+

> <INCHI_KEY>
InChIKey=GEPDYQSQVLXLEU-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.741576553810006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
224.04497466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.49615788733333316

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
224.1483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.893758521803863

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
49.69480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menite

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3884

> <NAME>
Mevinphos

> <CAS>
7786-34-7

> <SYNONYMS>
(cis-2-Methoxycarbonyl-1-methylvinyl) dimethyl phosphate; 1-Methoxycarbonyl-1-propen-2-yl-Dimethyl Phosphate; 2-Carbomethoxy-1-methylvinyl dimethyl phosphate; 2-Carbomethoxy-1-propen-2-yl dimethyl phosphate; 2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate; 3-((Dimethoxyphosphinyl)oxy)-2-butenoic acid methyl ester; 3-Hydroxycrotonic acid methyl ester dimethyl phosphate; Apavinphos; cis-Mevinphos; cis-Phosdrin; Dimethyl (1-methoxycarboxypropen-2-yl)phosphate; Dimethyl (2-methoxycarbonyl-1-methylvinyl) phosphate; Dimethyl 2-methoxycarbonyl-1-methylvinyl phosphate; Dimethyl methoxycarbonylpropenyl phosphate; Duraphos; Fosdrin; Gesfid; Gestid; Meniphos; Menite; Methyl (2E)-3-[(dimethoxyphosphoryl)oxy]-2-butenoate; Methyl (2E)-3-[(dimethoxyphosphoryl)oxy]but-2-enoate; Methyl 3-(dimethoxyphosphinoyloxy)but-2-enoate; Methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate; Mevinfos; Mevinox; Mevinphos; O, O-Dimethyl-O-(2-carbomethoxy-1-methylvinyl) phosphate; O, O-Dimethyl-O-2-carbomethoxy-1-methylvinyl phosphate; O,O-Dimethyl 1-carbomethoxy-1-propen-2-yl phosphate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 20 22  0  0  0  0            999 V2000
   -1.2777   -2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    0.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3885

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3

> <INCHI_KEY>
InChIKey=WLLGXSLBOPFWQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.901719527907435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
275.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.067988293

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
275.3859

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.426669657119298

> <JCHEM_PKA_STRONGEST_BASIC>
-5.315084724247131

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
79.6857

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3885

> <NAME>
MGK

> <CAS>
113-48-4

> <SYNONYMS>
N-Octylbicycloheptene dicarboximide

> <TYPES>
Organic Compound; Amine; Amide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414412D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3886

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=FNJSWIPFHMKRAT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.17740047632482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methoxycarbonyl)benzoic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.634305688

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.085639510044415

> <JCHEM_PKA_STRONGEST_BASIC>
-6.948874622505856

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
45.33950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hydrogen phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3886

> <NAME>
Monomethyl phthalate

> <CAS>
4376-18-5

> <SYNONYMS>
2-(Methoxycarbonyl)benzoate; 2-(Methoxycarbonyl)benzoic acid; Methyl hydrogen phthalate; Methyl phthalate; Monomethyl 1,2-benzenedicarboxylate; Monomethyl phthalic acid; O-(Methoxycarbonyl)benzoate; O-(Methoxycarbonyl)benzoic acid

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plastic; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 42 46  0  0  1  0            999 V2000
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4735    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3516    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  4 17  1  0  0  0  0
  6 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 29 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
  2 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3887

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC\C3=C/C=C/[C@H](C)C\C(C)=C\C[C@]4([H])C[C@@H](C[C@]5(CC[C@H](C)[C@@H](CC)O5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1

> <INCHI_KEY>
InChIKey=VOZIAWLUULBIPN-LRBNAKOISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.244109399423635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
542.324353826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H46O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.529383725999999

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
542.7034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.665894791669544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553557465703225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449075134179056

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
151.59629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3887

> <NAME>
Milbemectin (mixture)

> <CAS>
51596-11-3

> <SYNONYMS>
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pe ntacosa[10,14,16,22]tetraen]-2'-one; (1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-6-Ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one; (2aE,4E,5'S,6R,6'R,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-ethyl-20,20b-dihydroxy-5',6,8,19-tetramethyl-3',4',5',6,6',7,10,11,14,15,17a,20,20a,20b-tetradecahydro-2H,17H-spiro[11,15-methanofuro[4,3,2-pq]; Milbectin A4; Milbemectin A4; Milbemycin A3; Milbemycin A4; [2,6]benzodioxacyclooctadecine-13,2'-pyran]-17-one

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 20 21  0  0  0  0            999 V2000
    1.3673    8.1819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    7.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    7.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    6.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    6.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    5.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    4.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    4.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    4.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154    2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354    3.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    6.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D3889

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3

> <INCHI_KEY>
InChIKey=HZJKXKUJVSEEFU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.60420105472898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.114174271

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.658086367666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
288.775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2734568051455915

> <JCHEM_POLAR_SURFACE_AREA>
54.5

> <JCHEM_REFRACTIVITY>
91.6771

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myclobutanil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3889

> <NAME>
Myclobutanil

> <CAS>
88671-89-0

> <SYNONYMS>
(+-)-Myclobutanil; 2-P-Chlorophenyl-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile; alpha-Butyl-alpha-(4-chlorophenyl)-1H-1,2,4-triazole-1-propanenitrile

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Household Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301042D          

 20 21  0  0  0  0            999 V2000
    4.1763   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 11 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3890

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=O)C(C)OC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=WXZVAROIGSFCFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.465640744657055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
271.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-2-(naphthalen-1-yloxy)propanamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.2058242846666674

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
271.3541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.296970274719087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892486792663762

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
80.66270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diethyl-2-(naphthalen-1-yloxy)propanamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3890

> <NAME>
Napropamide

> <CAS>
15299-99-7

> <SYNONYMS>
Devrinol; N,N-Diethyl-2-(1-naphthalenyloxy)propanamide; N,N-Diethyl-2-(1-naphthalenyloxy)propionamide; N,N-Diethyl-2-(1-Naphthyloxy)propanamde; N,N-Diethyl-2-(1-naphthyloxy)propanamide; N,N-Diethyl-2-(1-naphthyloxy)propionamide; N,N-Diethyl-2-naphthyloxypropanamide; Waylay

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051416182D          

 21 22  0  0  0  0            999 V2000
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  4  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3891

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=NC1=C(Cl)C=C(C=C1)N(=O)=O)C1=C(O)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

> <INCHI_KEY>
InChIKey=RJMUSRYZPJIFPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
29.365075785550665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
325.986112168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8Cl2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
5.287095512333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
327.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.532991022208126

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2591054390933576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2205679612284888

> <JCHEM_POLAR_SURFACE_AREA>
98.63999999999999

> <JCHEM_REFRACTIVITY>
81.2618

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Mato

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3891

> <NAME>
Niclosamide

> <CAS>
50-65-7

> <SYNONYMS>
Niclocide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3892

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=N1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H

> <INCHI_KEY>
InChIKey=DCUJJWWUNKIJPH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.77793419039424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.901959929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl4N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-6-(trichloromethyl)pyridine

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.4635538366666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
230.907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9756251142198019

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.87330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrapyrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3892

> <NAME>
Nitrapyrin

> <CAS>
1929-82-4

> <SYNONYMS>
2-Chloro-6-(trichloromethyl)pyridine; a,a,a,6-Tetrachloro-2-picoline; N-serve

> <TYPES>
Organic Compound; Organochloride; Fertilizer; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 20 21  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3893

> <DATABASE_NAME>
t3db

> <SMILES>
CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3

> <INCHI_KEY>
InChIKey=NVGOPFQZYCNLDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87947035653821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.038624247

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClF3N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.4158710560000003

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
303.668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3729425810793514

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
69.79969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telok

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3893

> <NAME>
Norflurazon

> <CAS>
27314-13-2

> <SYNONYMS>
4-chloro-5-(Methylamino)-2-(alpha,alpha,alpha-trifluoro-m-tolyl)-3(2H)-pyridazinone; 4-chloro-5-(Methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone; SAN 9789; Solicam; Zorial

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 22 23  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -3.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3894

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC1=C(Cl)C=C(Cl)C(=C1)N1N=C(OC1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3

> <INCHI_KEY>
InChIKey=CHNUNORXWHYHNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.73506275137991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
344.069447866

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-tert-butyl-3-[2,4-dichloro-5-(propan-2-yloxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.312407528666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
345.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915768642727779

> <JCHEM_POLAR_SURFACE_AREA>
51.129999999999995

> <JCHEM_REFRACTIVITY>
84.8327

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxadiazon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3894

> <NAME>
Oxadiazon

> <CAS>
19666-30-9

> <SYNONYMS>
2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazolin-5-one; 2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-5-oxo-1,3,4-oxadiazoline; 2-tert-Butyl-4-(2,4-dichloro-5-isopropoxyphenyl)-D2-1,3,4-oxadiazolin-5-one; 2-tert-Butyl-4-(2,4-dichloro-5-isopropyloxyphenyl)-1,3,4-oxadiazolin-5-one; 3-(2,4-Dichloro-5-(1-methylethoxy)phenyl)-5-(1,1-dimethylethyl)-1,3,4-oxadiazol-2(3H)-one; 3-(2,4-Dichloro-5-isopropoxyphenyl)-5-(2-methyl-2-propanyl)-1,3,4-oxadiazol-2(3H)-one; 5-tert-Butyl-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazol-2(3H)-one; 5-tert-Butyl-3-(2,4-dichloro-5-isopropoxyphenyl)-1,3,4-oxadiazolin-2-one; 5-tert-butyl-3-[2,4-dichloro-5-(1-methylethoxy)phenyl]-1,3,4-oxadiazol-2(3H)-one; Oxadiazone; Oxydiazon; Ronstan

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 24 25  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
  9 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
T3D3896

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

> <INCHI_KEY>
InChIKey=OQMBBFQZGJFLBU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33796422939587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.032870167

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11ClF3NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.094547035333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
361.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.968604300532874

> <JCHEM_POLAR_SURFACE_AREA>
64.28

> <JCHEM_REFRACTIVITY>
81.61380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyfluorfen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3896

> <NAME>
Oxyfluorfen

> <CAS>
42874-03-3

> <SYNONYMS>
2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene; 2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-trifluoromethylbenzene; 2-Chloro-a,a,a-trifluoro-p-tolyl-3-ethoxy-4-nitrophenyl Ether; 4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene; Galigan; GOAL; GOldate; Hada F; Koltar; Oxyfluoren; Oxyfluorofen; Oxyfluorofene; Oxyflurofen; Oxygold; Zoomer

> <TYPES>
Organic Compound; Organochloride; Organofluoride; Ether; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 20 21  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3897

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)[C@H](O)[C@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1

> <INCHI_KEY>
InChIKey=RMOGWMIKYWRTKW-UONOGXRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.710302164236726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
293.129489984

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.3835013846666673

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
293.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.014939180109256

> <JCHEM_PKA_STRONGEST_BASIC>
2.234287032798133

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
92.08290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paclobutrazol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3897

> <NAME>
Paclobutrazol

> <CAS>
76738-62-0

> <SYNONYMS>
(2S,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-3-pentanol; (2S,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol; (2S,3S)-1-(4-Chlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol; 1-tert-Butyl-2-(p-chlorobenzyl)-2-(1,2,4-triazol-1-yl)ethanol; Bonzi; Cultar; Friazole; Paclobutrazol; Parlay; Trimmit

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301042D          

 32 34  0  0  0  0            999 V2000
   -2.6462   -0.6979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -1.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.9999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357   -0.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -4.2703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -4.9848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3898

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CN=C(OC)N2N=C(NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

> <INCHI_KEY>
InChIKey=SYJGKVOENHZYMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5957870006659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
483.063580298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14F5N5O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.688324719333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
483.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5484351172797055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0787462799649017

> <JCHEM_POLAR_SURFACE_AREA>
116.94000000000001

> <JCHEM_REFRACTIVITY>
109.1229

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3898

> <NAME>
Penoxsulam

> <CAS>
219714-96-2

> <SYNONYMS>
2-(2,2-Difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide; 2-(2,2-difluoroethyl)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide; Penoxalim

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051417112D          

 29 28  0  0  0  0            999 V2000
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 29  8  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3899

> <DATABASE_NAME>
t3db

> <SMILES>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)

> <INCHI_KEY>
InChIKey=YFSUTJLHUFNCNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.506174902947237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
499.937494073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8HF17O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecafluorooctane-1-sulfonic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.429827898999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
500.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3242529245571655

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
50.978900000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PFOS

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3899

> <NAME>
Perfluorooctanesulfonic acid

> <CAS>
1763-23-1

> <SYNONYMS>
1-Perfluorooctanesulfonic acid; Heptadecafluoro-1-octanesulfonic acid; Perfluorooctanesulfonate; Perfluorooctylsulfonic acid; PFOS

> <TYPES>
Organic Compound; Organofluoride; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3900

> <DATABASE_NAME>
t3db

> <SMILES>
OCCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHI_KEY>
InChIKey=QCDWFXQBSFUVSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.913745490860894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
138.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenoxyethan-1-ol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.1254725383333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MASS>
138.1638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173105114254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754109483823025

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
38.8135

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoxyethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3900

> <NAME>
2-Phenoxyethanol

> <CAS>
122-99-6

> <SYNONYMS>
1-Hydroxy-2-phenoxyethane; 2-Hydroxyethyl phenyl ether; 2-Phenoxyethanol, 9CI; Dalpad A; Ethylene glycol monophenyl ether; Ethylene glycol phenyl ether; Newpol EFP; Phenoxetol; Phenylcellosolve

> <TYPES>
Organic Compound; Solvent; Ether; Pollutant; Food Toxin; Metabolite; Preservative; Dye; Cosmetic Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417112D          

 21 22  0  0  0  0            999 V2000
   -1.2778    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    3.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    3.6053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3901

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)SCN1C(=O)OC2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

> <INCHI_KEY>
InChIKey=IOUNQDKNJZEDEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01950130558313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
366.986863572

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15ClNO4PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.7454628896666655

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
367.809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3170141725063043

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
89.24240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl [(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3901

> <NAME>
Phosalone

> <CAS>
2310-17-0

> <SYNONYMS>
3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone; Agria 1060 A; Azofene; Benzophosphate; Fosalon; Fosalone; Fozalon; Phasolon; Phosalon; Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester; Phozalon; Rubitox; S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate; S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate; Zolone; Zolone PM; Zoolon

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Carbamate; Metabolite; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 16 16  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3905

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(NC(C)C)=NC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=ISEUFVQQFVOBCY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.154772815804627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
225.158960255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2267410306666666

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
225.2908

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.47606031786901

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.271979559440322

> <JCHEM_PKA_STRONGEST_BASIC>
4.970703012609704

> <JCHEM_POLAR_SURFACE_AREA>
71.96000000000001

> <JCHEM_REFRACTIVITY>
67.5452

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ontrack

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3905

> <NAME>
Prometon

> <CAS>
1610-18-0

> <SYNONYMS>
2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine; 2,4-Bis(isopropylamino)-6-methoxy-S-triazine; 2-Methoxy-4,6-bis(isopropylamino)-1,3,5-triazine; 2-Methoxy-4,6-bis(isopropylamino)-S-triazine; 4,6-Bis(isopropylamino)-2-methoxy-S-triazine; 6-Methoxy-N,n'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine; Gesafram; Methoxypropazine; N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine; N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine; Pramitol; Prometone

> <TYPES>
Organic Compound; Amine; Ether; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 16 16  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3906

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=NC(NC(C)C)=NC(NC(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=AAEVYOVXGOFMJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.340931380676302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.136116323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19N5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(methylsulfanyl)-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.012629434666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
241.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.689067148428737

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.462771671305436

> <JCHEM_PKA_STRONGEST_BASIC>
5.713240237925253

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
73.8409

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selectin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3906

> <NAME>
Prometryn

> <CAS>
7287-19-6

> <SYNONYMS>
2-(methylthio)-4,6-Bis(isopropylamino)-S-triazine; N,N'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine; N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine; Prometryne

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 24 25  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D3907

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

> <INCHI_KEY>
InChIKey=ZYHMJXZULPZUED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.220233747438186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
350.15518001

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.707280931333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
350.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.775473629179679

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
94.17419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
comite

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3907

> <NAME>
Propargite

> <CAS>
2312-35-8

> <SYNONYMS>
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite; 2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite; 2-(P-t-Butylphenoxy)cyclohexyl propargyl sulfite; 2-(P-Tert-butylphenoxy)cyclohexyl 2-propynyl sulfite; 2-(P-Tert-butylphenoxy)cyclohexyl propargyl sulfite; BPPS

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Lachrymator; Synthetic Compound; Acaricide

$$$$

  Mrv0541 04251301052D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3908

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=WJNRPILHGGKWCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.312077963261277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.109423244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2,N4-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.614176619666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
229.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521988819714625

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.312828724175748

> <JCHEM_PKA_STRONGEST_BASIC>
3.1727711112606927

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
66.6346

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3908

> <NAME>
Propazine

> <CAS>
139-40-2

> <SYNONYMS>
2,4-Bis(isopropylamino)-6-chloro-S-triazine; 2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine; 2-chloro-4,6-Bis(isopropylamino)-S-triazine; 6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine; 6-chloro-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diyldiamine; Prozinex

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 22 24  0  0  0  0            999 V2000
    2.4530    5.7382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    5.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    4.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    4.8551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0940    5.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    3.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    2.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    3.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3910

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1COC(CN2C=NC=N2)(O1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

> <INCHI_KEY>
InChIKey=STJLVHWMYQXCPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50771202447125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
341.069782217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.325523866999999

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
342.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2417208849086014

> <JCHEM_POLAR_SURFACE_AREA>
49.17

> <JCHEM_REFRACTIVITY>
96.86469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3910

> <NAME>
Propiconazole

> <CAS>
60207-90-1

> <SYNONYMS>
(+-)-1-[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl-methyl]-1H-1,2,4-triazole

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Household Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301052D          

 28 29  0  0  0  0            999 V2000
    2.7474   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 16 27  2  0  0  0  0
  2 28  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3912

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)

> <INCHI_KEY>
InChIKey=LTUNNEGNEKBSEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.329126196869574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
419.08750933

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16F3N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-[2-(3,3,3-trifluoropropyl)benzenesulfonyl]urea

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
3.4942948110000014

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
419.379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.071329020314298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5062188996958774

> <JCHEM_PKA_STRONGEST_BASIC>
0.3006802774046057

> <JCHEM_POLAR_SURFACE_AREA>
123.16999999999999

> <JCHEM_REFRACTIVITY>
95.3833

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prosulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3912

> <NAME>
Prosulfuron

> <CAS>
94125-34-5

> <SYNONYMS>
1-(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenylsulfonyl]urea; N-[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide; N-[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-2-(3,3,3-trifluoropropyl)benzenesulfonamide

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Amide; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 16 17  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3913

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+

> <INCHI_KEY>
InChIKey=QHMTXANCGGJZRX-WUXMJOGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.850244514049045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
217.096359999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-4-[(E)-(pyridin-3-ylmethylidene)amino]-2,3,4,5-tetrahydro-1,2,4-triazin-3-one

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.042527713999999994

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
217.2272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.395933456893347

> <JCHEM_PKA_STRONGEST_BASIC>
4.372529034029608

> <JCHEM_POLAR_SURFACE_AREA>
69.95

> <JCHEM_REFRACTIVITY>
59.0743

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endeavor

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3913

> <NAME>
Pymetrozine

> <CAS>
123312-89-0

> <SYNONYMS>
(e)-4,5-dihydro-6-Methyl-4-((3-pyridinylmethylene)amino)-1,2,4-triazin-3(2H)-one

> <TYPES>
Organic Compound; Pesticide; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 27 29  0  0  0  0            999 V2000
   -7.4455   -2.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3914

> <DATABASE_NAME>
t3db

> <SMILES>
CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

> <INCHI_KEY>
InChIKey=HZRSNVGNWUDEFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58896725222614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.098583786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-N-methoxycarbamate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.6965388820000005

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
387.817

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.44451383691764734

> <JCHEM_POLAR_SURFACE_AREA>
65.82

> <JCHEM_REFRACTIVITY>
101.56650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyraclostrobin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3914

> <NAME>
Pyraclostrobin

> <CAS>
175013-18-0

> <SYNONYMS>
Pyraclostrobine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Carbamate; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301052D          

 24 25  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 10 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3915

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

> <INCHI_KEY>
InChIKey=DWFZBUWUXWZWKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.430480672892344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
364.137611829

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25ClN2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.204899277333333

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
364.933

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.858960586223366

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
105.52759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridaben

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3915

> <NAME>
Pyridaben

> <CAS>
96489-71-3

> <SYNONYMS>
4-chloro-2-(1,1-Dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinone; Sanmite

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 09101416092D          

 18 18  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  6  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0032

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@@]1([H])Cl

> <INCHI_IDENTIFIER>
InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

> <INCHI_KEY>
InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.085190896635766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.860066434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6r)-1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
290.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hexachlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0032

> <NAME>
gamma-Hexachlorocyclohexane

> <CAS>
58-89-9

> <SYNONYMS>
(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-Hexachlorocyclohexane; (1R,2c,3t,4c,5c,6t)-1,2,3,4,5,6-Hexachlorocyclohexane; 1,2,3,4,5,6-Hexachlorocyclohexane; Benzene hexachloride; g-Hexachlorocyclohexane; Gamene; gamma-1,2,3,4,5,6-Hexachlorocyclohexane; gamma-Benzene hexachloride; gamma-BHC; gamma-HCH; gamma-Hexachlorocyclohexane; gamma-Hexachlorzyklohexan; gamma-Lindane; Gammallin; Gammaxene; Kwell; Lindan; Scabene; γ-Hexachlorocyclohexane; γ-hexachlorocyclohexane; γ-Hexachlorzyklohexan; γ-lindane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Insecticide; Pollutant; Drug; Synthetic Compound; Antiscabies Agent

$$$$

  Mrv0541 04251301052D          

 24 26  0  0  0  0            999 V2000
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3916

> <DATABASE_NAME>
t3db

> <SMILES>
CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3

> <INCHI_KEY>
InChIKey=NHDHVHZZCFYRSB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.82286562453132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
321.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-(4-phenoxyphenoxy)propan-2-yl]oxy}pyridine

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.753271468

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
321.3698

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8647416943472597

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
91.88960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyriproxyfen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3916

> <NAME>
Pyriproxyfen

> <CAS>
95737-68-1

> <SYNONYMS>
4-Phenoxyphenyl (rs)-2-(2-pyridyloxy)propyl ether

> <TYPES>
Organic Compound; Pesticide; Ether; Insecticide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 22 22  0  0  0  0            999 V2000
   -0.9867    2.7696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    0.2946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -0.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -0.9429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    1.5321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4423    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  8 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  20  -1  22   1
M  END
> <DATABASE_ID>
T3D3917

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC1=CC(OC)=NC(SC2=C(C([O-])=O)C(Cl)=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1

> <INCHI_KEY>
InChIKey=CNILNQMBAHKMFS-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.862742916758535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
347.99474989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10ClN2NaO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.894827202089876

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
348.737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2055474599815024

> <JCHEM_PKA_STRONGEST_BASIC>
0.5333913225692003

> <JCHEM_POLAR_SURFACE_AREA>
84.37

> <JCHEM_REFRACTIVITY>
91.80389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3917

> <NAME>
Pyrithiobac-sodium

> <CAS>
123343-16-8

> <SYNONYMS>
Pyrithiobac sodium

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3918

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)

> <INCHI_KEY>
InChIKey=FFSSWMQPCJRCRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66327272581127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.969733823

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dichloroquinoline-8-carboxylic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.5552977686943343

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
242.058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24713382784602178

> <JCHEM_PKA_STRONGEST_BASIC>
2.3552627652674634

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
56.8451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinclorac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3918

> <NAME>
Quinclorac

> <CAS>
84087-01-4

> <SYNONYMS>
3,7-Dichloro-8-quinolinecarboxylic acid; Drive; Facet

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 26 28  0  0  0  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3919

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=OSUHJPCHFDQAIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.621971174794865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.087684749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.389646055

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
372.802

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.057765685583590964

> <JCHEM_POLAR_SURFACE_AREA>
70.54

> <JCHEM_REFRACTIVITY>
95.36890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quizalofop-P-ethyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3919

> <NAME>
Quizalofop-ethyl

> <CAS>
76578-14-8

> <SYNONYMS>
Ethyl 2-{3-[(6-chloro-2-quinoxalinyl)oxy]phenoxy}propanoate; Ethyl 2-{3-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate; Quizaloofop

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 22 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3921

> <DATABASE_NAME>
t3db

> <SMILES>
CCC\C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+

> <INCHI_KEY>
InChIKey=CSPPKDPQLUUTND-NBVRZTHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81572551382736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.186814489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H29NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-1-(ethoxyimino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.9645997830000006

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
327.482

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.598579254829654

> <JCHEM_PKA_STRONGEST_BASIC>
2.1680711036074687

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
94.31660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sethoxydim

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3921

> <NAME>
Sethoxydim

> <CAS>
74051-80-2

> <SYNONYMS>
2-(N-ethoxy-C-propyl-carbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxy-cyclohex-2-en-1-one; 2-(N-Ethoxybutanimidoyl)-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one; 2-[1-(Ethoxyimino)butyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one; Aljaden; Checkmate; Cyethoxydim; Expand; Fervinal; Grasidim; NaBu; Tritex-extra

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 21 22  0  0  0  0            999 V2000
    2.4157   -3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265   -2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665    0.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    2.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3923

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

> <INCHI_KEY>
InChIKey=PUYXTUJWRLOUCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.288961696132816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
297.266779369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H35NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.381538427666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
297.476

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.341719283753418

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
88.38080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prosper

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3923

> <NAME>
Spiroxamine

> <CAS>
118134-30-8

> <SYNONYMS>
(8-Tert-butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine; 8-(1,1-Dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine; Impulse; KWG4168; Prosper

> <TYPES>
Organic Compound; Pesticide; Amine; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09051417032D          

 23 24  0  0  0  0            999 V2000
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  2  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  2  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3924

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NN(C(=O)N1C(F)F)C1=C(Cl)C=C(Cl)C(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

> <INCHI_KEY>
InChIKey=OORLZFUTLGXMEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76146964338978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
385.98187272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10Cl2F2N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.0534389419999997

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
387.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320682908268495

> <JCHEM_PKA_STRONGEST_BASIC>
-9.38467324422548

> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001

> <JCHEM_REFRACTIVITY>
79.03829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfentrazone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3924

> <NAME>
Sulfentrazone

> <CAS>
122836-35-5

> <SYNONYMS>
Authority; Boral; F 6285; FMC 6285; FMC 97285; N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamide, 9CI; Sulphentrazone

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Amide; Food Toxin; Metabolite; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 26 27  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  9 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3925

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

> <INCHI_KEY>
InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51544681430535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
352.21507815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.351079726333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MASS>
352.4699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.12717328029181

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0911064971294224

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
107.09969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebufenozide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3925

> <NAME>
Tebufenozide

> <CAS>
112410-23-8

> <SYNONYMS>
3,5-Dimethylbenzoic acid 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide; N'-(t-butyl)-n'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine

> <TYPES>
Organic Compound; Pesticide; Amine; Hydrazine; Amide; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 02241204562D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  2   2   1   5   1
M  END
> <DATABASE_ID>
T3D0354

> <DATABASE_NAME>
t3db

> <SMILES>
O[N+](=O)O[Hg+]

> <INCHI_IDENTIFIER>
InChI=1S/Hg.HNO3/c;2-1(3)4/h;(H,2,3,4)/q+2;

> <INCHI_KEY>
InChIKey=QTOJKJUNKHDTGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.500128191202494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
264.966268507

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
HHgNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1,3-dioxa-2-aza-4-mercurabut-1-en-2-ium-4-ylium

> <JCHEM_LOGP>
-2.2807742410887166

> <JCHEM_MASS>
263.6

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.528874840927763

> <JCHEM_PKA_STRONGEST_BASIC>
-6.866685008737677

> <JCHEM_POLAR_SURFACE_AREA>
49.540000000000006

> <JCHEM_REFRACTIVITY>
9.376100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1,3-dioxa-2-aza-4-mercurabut-1-en-2-ium-4-ylium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0354

> <NAME>
Mercury(II) nitrate

> <CAS>
10045-94-0

> <SYNONYMS>
Mercuric nitrate; Mercury dinitrate; Mercury nitrate; Mercury(II) nitric acid

> <TYPES>
Inorganic Compound; Mercury Compound; Nitrite; Nitrate; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 23 24  0  0  0  0            999 V2000
   -0.6078   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -2.7666    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3926

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

> <INCHI_KEY>
InChIKey=ZZYSLNWGKKDOML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.81696954994001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
333.160790112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.100903437666667

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
333.856

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318155492335578

> <JCHEM_PKA_STRONGEST_BASIC>
1.1307255536372638

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
106.1157

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebufenpyrad

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3926

> <NAME>
Tebufenpyrad

> <CAS>
119168-77-3

> <SYNONYMS>
4-chloro-N-((4-(1,1-Dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide; N-(4-t-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide; Pyranica

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 15 15  0  0  0  0            999 V2000
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3928

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)

> <INCHI_KEY>
InChIKey=HBPDKDSFLXWOAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.45423616233747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.104481844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.3470500299999997

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
228.315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.655569034790247

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31561395838366757

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
60.5579

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tebuthiuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3928

> <NAME>
Tebuthiuron

> <CAS>
34014-18-1

> <SYNONYMS>
1,3-Dimethyl-1-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]urea; 1-(5-(tert-Butyl)-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea; 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-dimethylurea; Brulan; Brush bullet; Bushwacker; Graslan; N-(5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea; N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N,N'-dimethylurea; N-[5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethylurea; N-[5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-yl]-NN'-dimethylurea; N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-N-methyl(methylamino)carboxamide; Perflan; Perfmid; Preflan; Prefmid; Spike; Tebulan; Tiurolan

> <TYPES>
Organic Compound; Pesticide; Amine; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 23 24  0  0  0  0            999 V2000
   -1.3222    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -0.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -2.4261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.9491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -1.7116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3930

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2

> <INCHI_KEY>
InChIKey=LQDARGUHUSPFNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.739730453006178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.021530223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11Cl2F4N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.8632617889999996

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
372.146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.88284833854008

> <JCHEM_PKA_STRONGEST_BASIC>
2.2836074390052428

> <JCHEM_POLAR_SURFACE_AREA>
39.94

> <JCHEM_REFRACTIVITY>
89.29090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3930

> <NAME>
Tetraconazole

> <CAS>
112281-77-3

> <SYNONYMS>
(RS)-2-(2,4-Dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propyl 1,1,2,2-tetrafluoroethyl ether; 1-[2-(2,4-Dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole; Eminent

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09051417072D          

 26 27  0  0  0  0            999 V2000
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.7027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    3.8297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    2.4007    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    4.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  2  0  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 24 15  2  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  5  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3933

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3

> <INCHI_KEY>
InChIKey=YIJZJEYQBAAWRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.124230771106326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
396.093089513

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17F5N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.621604792333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
396.375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0462615370563277

> <JCHEM_POLAR_SURFACE_AREA>
51.55

> <JCHEM_REFRACTIVITY>
88.55920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazopyr

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3933

> <NAME>
Thiazopyr

> <CAS>
117718-60-2

> <SYNONYMS>
Mandate; Methyl 2-(difluoromethyl)-5-(4,5-dihydro-2-thiazolyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinecarboxylate; MON 13200; RH 123652; Thiazophyr; Thiazopyr, ANSI, BSI; Visor

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Food Toxin; Metabolite; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 22 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3934

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)

> <INCHI_KEY>
InChIKey=QGHREAKMXXNCOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.874219022755376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
342.045646336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{[2-({[(methoxycarbonyl)amino]methanethioyl}amino)phenyl]carbamothioyl}carbamate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.7771135353333336

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
342.394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.323317738460036

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.769081948350053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.698970458326212

> <JCHEM_POLAR_SURFACE_AREA>
100.72000000000001

> <JCHEM_REFRACTIVITY>
91.4982

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zyban

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3934

> <NAME>
Thiophanate-methyl

> <CAS>
23564-05-8

> <SYNONYMS>
1,2-Di-(3-methoxycarbonyl-2-thioureido)benzene; Thiophanic acid-methyl

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301072D          

 24 25  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3935

> <DATABASE_NAME>
t3db

> <SMILES>
CCON=C(CC)C1=C(O)CC(CC1=O)C1=C(C)C=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+

> <INCHI_KEY>
InChIKey=DQFPEYARZIQXRM-LTGZKZEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.53315507462655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.982003553666665

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
329.4333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.541390493423876

> <JCHEM_PKA_STRONGEST_BASIC>
2.193556485592982

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
98.4591

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3935

> <NAME>
Tralkoxydim

> <CAS>
87820-88-0

> <SYNONYMS>
2-((1E)-2-ethoxy-1-ethyl-2-azavinyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one; 2-(1-(Ethoxyimino)propyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one; 2-(1-Ethoxyimino-propyl)-3-hydroxy-5-(2,4,6-trimethyl-phenyl)-cyclohex-2-enone; 2-(N-ethoxypropanimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one; 2-(N-ethoxypropanimidoyl)-3-hydroxy-5-mesitylcyclohex-2-en-1-one; 2-[(1E)-N-ethoxypropanimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one; 2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesityl-2-cyclohexen-1-one; 2-[(1E)-N-Ethoxypropanimidoyl]-3-hydroxy-5-mesitylcyclohex-2-en-1-one; 2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-enone; 2-{1-[(E)-Ethoxyimino]-propyl}-3-hydroxy-5-(2,4,6-trimethyl-phenyl)-cyclohex-2-enone; Achieve; Grasp; Splendor; Tralkoxidym

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301072D          

 27 28  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3937

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C)C1=NC(OC)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)

> <INCHI_KEY>
InChIKey=VLCQZHSMCYCDJL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.50722059095857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
395.089953991

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17N5O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.9539944649999996

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
395.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4137573392911063

> <JCHEM_PKA_STRONGEST_BASIC>
-1.026728626950443

> <JCHEM_POLAR_SURFACE_AREA>
140.67999999999998

> <JCHEM_REFRACTIVITY>
95.49799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribenuron methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3937

> <NAME>
Tribenuron-methyl

> <CAS>
101200-48-0

> <SYNONYMS>
Methyl 2-[({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)amino]carbonyl}amino)sulfonyl]benzoate; METHYL 2-[4-methoxy-6-methyl-1,3,5-trazin-2-yl(methyl)carbamoylsulfamoyl]benzoate; Sulfmethmeton-methyl; Tribenuron methyl; Tribenuron methyl ester

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051417132D          

 17 18  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3939

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(OC2=C(Cl)C=C(Cl)C=C2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

> <INCHI_KEY>
InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92620142908381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.951162589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-(2,4-dichlorophenoxy)phenol

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.982101706333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
289.542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.680637141174448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7626176476453383

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
68.6941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclosan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3939

> <NAME>
Triclosan

> <CAS>
3380-34-5

> <SYNONYMS>
2,4,4'-Trichloro-2'-hydroxydiphenyl ether; 5-chloro-2-(2, 4-dichlorophenoxy)phenol; 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol; DERMAPROT; Irgasan DP 30; Stri-Dex cleansing bar; Triclosanum

> <TYPES>
Organic Compound; Organochloride; Ether; Drug; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301072D          

 30 30  0  0  0  0            999 V2000
   -1.2438   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -0.6970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -1.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -3.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -1.1095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -2.2365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.8075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188    0.1280    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.2956    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    2.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    3.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246    1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101    0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
 16 28  2  0  0  0  0
  2 29  2  0  0  0  0
M  CHG  2  15  -1  30   1
M  END
> <DATABASE_ID>
T3D3940

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC1=CC(OC)=NC(NC(=O)[N-]S(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14F3N5O6S.Na/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17;/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23);/q;+1/p-1

> <INCHI_KEY>
InChIKey=UFEIWEXHHOXPGP-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.271984330797984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
459.043633153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13F3N5NaO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl]({[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl})azanide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.278642134

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
459.333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.09874627689846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9475330990073125

> <JCHEM_PKA_STRONGEST_BASIC>
1.685093707513826

> <JCHEM_POLAR_SURFACE_AREA>
138.83

> <JCHEM_REFRACTIVITY>
92.34719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [(4,6-dimethoxypyrimidin-2-yl)carbamoyl][3-(2,2,2-trifluoroethoxy)pyridin-2-ylsulfonyl]azanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3940

> <NAME>
Trifloxysulfuron-sodium

> <CAS>
199119-58-9

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301072D          

 33 34  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 26  2  0  0  0  0
 12 26  1  0  0  0  0
 10 27  2  0  0  0  0
  7 28  2  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  5 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3941

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(C(C)=CC=C1)S(=O)(=O)NC(=O)NC1=NC(=NC(OCC(F)(F)F)=N1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)

> <INCHI_KEY>
InChIKey=IMEVJVISCHQJRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13702028364799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
492.103887675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19F3N6O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[({[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}amino)sulfonyl]-3-methylbenzoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.816795319333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
492.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.011210236675659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4576902704247607

> <JCHEM_PKA_STRONGEST_BASIC>
1.2847617259764303

> <JCHEM_POLAR_SURFACE_AREA>
152.71

> <JCHEM_REFRACTIVITY>
112.62360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflusulfuron-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3941

> <NAME>
Triflusulfuron-methyl

> <CAS>
126535-15-7

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301072D          

 18 19  0  0  0  0            999 V2000
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3942

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3

> <INCHI_KEY>
InChIKey=FSCWZHGZWWDELK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.193033458615048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.995948573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Cl2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.7446360003333328

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
286.111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.282967397384969

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
67.00150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinclozolin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3942

> <NAME>
Vinclozolin

> <CAS>
50471-44-8

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08251414102D          

 11 11  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3944

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3

> <INCHI_KEY>
InChIKey=WJQOZHYUIDYNHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.42405969621261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
150.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tert-butylphenol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.2147367650000005

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
150.2176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.637326395795116

> <JCHEM_PKA_STRONGEST_BASIC>
-5.038666265697661

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.704800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tert-butylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3944

> <NAME>
2-Tert-butylphenol

> <CAS>
88-18-6

> <TYPES>
Organic Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251414102D          

 10 10  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3945

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

> <INCHI_KEY>
InChIKey=CRBJBYGJVIBWIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.633665200034542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
136.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.914689645

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
136.191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.49918503250631

> <JCHEM_PKA_STRONGEST_BASIC>
-5.229942225711935

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.2297

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3945

> <NAME>
2-Isopropylphenol

> <CAS>
88-69-7

> <SYNONYMS>
1-Hydroxy-2-isopropylbenzene; 1-Hydroxy-3-isopropylbenzene; 2-(1-Methylethyl)-Phenol; 2-(1-Methylethyl)phenol; 2-(1-Methylethyl)phenol, 9CI; 2-(Propan-2-yl)phenol; FEMA 3461; Isopropyl-Phenol; Isopropylphenol, ortho; O-Cumenol; O-Hydroxycumene; O-Isopropyl-Phenol; O-Isopropylphenol; Ortho-isopropylphenol; Prodox 131

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422372D          

 15 15  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3946

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

> <INCHI_KEY>
InChIKey=ISAVYTVYFVQUDY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.958384929039077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.167065326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.690940311333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
206.3239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.23007138319935

> <JCHEM_PKA_STRONGEST_BASIC>
-5.44786506008541

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
64.93050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-octylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3946

> <NAME>
4-Tert-octylphenol

> <CAS>
140-66-9

> <SYNONYMS>
4-(1,1,3,3-Tetramethylbutyl)-Phenol; 4-(1,1,3,3-Tetramethylbutyl)phenol; 4-t-Octylphenol; p-(1',1',3', 3'-Tetramethylbutyl)phenol; p-(1',1',3',3'-Tetramethylbutyl)fenol; p-(1',1',3',3'-Tetramethylbutyl)phenol; p-(1,1,3,3-Tetramethylbutyl)-Phenol; p-(1,1,3,3-Tetramethylbutyl)phenol; p-(Tert-octyl)-Phenol; P-Octylphenol; P-Terc.oktylfenol; P-Tert-octylphenol; Para-tert-octylphenol; Tert-octylphenol, flaked

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09071422372D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3947

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

> <INCHI_KEY>
InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.12034245643964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.963920164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4Cl2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dichlorophenol

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
163.001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3555094971919

> <JCHEM_PKA_STRONGEST_BASIC>
-6.595648575797424

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3947

> <NAME>
3,4-Dichlorophenol

> <CAS>
95-77-2

> <SYNONYMS>
Dichlorometaxylenol; Dichloroxylenol

> <TYPES>
Organic Compound; Organochloride; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422372D          

 21 22  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3948

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C1=CC(Cl)=C(O)C(Cl)=C1)C1=CC(Cl)=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

> <INCHI_KEY>
InChIKey=KYPYTERUKNKOLP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18491549567456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
363.959140456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12Cl4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
6.461154121333333

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MASS>
366.067

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.879507304058858

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.272342763102119

> <JCHEM_PKA_STRONGEST_BASIC>
-7.474943232383063

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
98.4943

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorobisphenol A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3948

> <NAME>
Tetrachlorobisphenol A

> <CAS>
79-95-8

> <SYNONYMS>
2,2-Bis(4-hydroxy-3,5-dichlorophenyl)propane; 3,3',5,5'-Tetrachlorobisphenol a; Tetrachlorobisphenol a; Tetrachlorodian

> <TYPES>
Organic Compound; Organochloride; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416212D          

 36 39  0  0  1  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23 20  2  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 14 24  1  1  0  0  0
 25  9  1  0  0  0  0
 15 26  1  6  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 21 32  1  1  0  0  0
  6 33  1  1  0  0  0
  7 34  1  1  0  0  0
 14 35  1  6  0  0  0
 15 36  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3951

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(O)C2=C(Cl)C=CC(O)=C2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])C[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1

> <INCHI_KEY>
InChIKey=FMTDIUIBLCQGJB-SEYHBJAFSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.8975418265634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
464.098643365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21ClN2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-5.009529914629203

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
464.853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.3463074225442107

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9021751577002464

> <JCHEM_PKA_STRONGEST_BASIC>
13.58519743926316

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
125.29149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
declomycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3951

> <NAME>
Demeclocycline

> <CAS>
127-33-3

> <SYNONYMS>
6-Demethyl-7-chlorotetracycline; 6-Demethylchlorotetracycline; 7-Chloro-6-demethyltetracycline; Declomycin; Declostatin; Demeclociclina; Demeclocyclinum; Demethylchlorotetracycline; Demethylchlortetracyclin; Demethylchlortetracycline; Demethylchlortetracyclinum; DMCT; DMCTC; Ledermycin; Methylchlorotetracycline; Tri-demethylchlortetracycline; [4S-(4alpha,4Aalpha,5aalpha,6beta,12aalpha)]-7-chloro-4-(dimethylamino)1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide

> <TYPES>
Organic Compound; Drug; Anti-Bacterial Agent; Metabolite; Synthetic Compound; Tetracycline

$$$$

  Mrv0541 09101416212D          

 47 50  0  0  1  0            999 V2000
   -1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 28  1  1  1  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 16 30  1  1  0  0  0
 31 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 12  1  4  0  0  0
 32 26  2  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 21 33  1  1  0  0  0
 34 17  1  0  0  0  0
 35 22  2  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41 27  1  0  0  0  0
 28 42  1  6  0  0  0
 29 43  1  1  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
 16 46  1  1  0  0  0
 21 47  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3952

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCCNCN=C(O)C1=C(O)[C@@]([H])(N(C)C)[C@]2([H])C[C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)=C(O)[C@]2(O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

> <INCHI_KEY>
InChIKey=AHEVKYYGXVEWNO-UEPZRUIBSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.6511368853924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
602.258793456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H38N4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-{[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-aminohexanoic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-6.634792023389827

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
602.6328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.58432461571575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9338790983439669

> <JCHEM_PKA_STRONGEST_BASIC>
9.594236102939128

> <JCHEM_POLAR_SURFACE_AREA>
246.46999999999994

> <JCHEM_REFRACTIVITY>
155.03130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-{[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-aminohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3952

> <NAME>
Lymecycline

> <CAS>
992-21-2

> <SYNONYMS>
(+)-N-(5-Amino-5-carboxypentylaminomethyl)-4-dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxonaphthacene-2-carboxamide; 7-Chlorotetracycline; Chlorotetracycline; Chlortetracyclin; Chlortetracycline; Chlortetracyclinium chloride; CLTC; Eficiclina; Limeciclina; Lymecyclinum; N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline; N-Lysinomethyltetracycline; N6-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamido)methyl)lysine; Tetracycline-L-methylene lysine; Tetracycline-L-methylenelysine; Tetralisal; Tetralysal

> <TYPES>
Organic Compound; Drug; Anti-Bacterial Agent; Metabolite; Antiprotozoal Agent; Synthetic Compound; Tetracycline

$$$$

  Mrv0541 09101416212D          

 35 38  0  0  1  0            999 V2000
    3.0421    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  1  0  0  0
 21  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 15 24  1  1  0  0  0
 25 11  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 20  1  0  0  0  0
 21 31  1  6  0  0  0
 22 32  1  1  0  0  0
  9 33  1  1  0  0  0
 10 34  1  1  0  0  0
 15 35  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3955

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]([H])(N(C)C)C(O)=C(C(O)=N)C(=O)[C@@]3(O)C(O)=C1C(=O)C1=C(C=CC=C1O)[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

> <INCHI_KEY>
InChIKey=OFVLGDICTFRJMM-WESIUVDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.75438307482824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
444.153265754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-5.332940609922931

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
444.4346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.628626425094751

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7536805837133747

> <JCHEM_PKA_STRONGEST_BASIC>
13.683108832406964

> <JCHEM_POLAR_SURFACE_AREA>
182.60999999999999

> <JCHEM_REFRACTIVITY>
125.12489999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracycline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3955

> <NAME>
Tetracycline

> <CAS>
60-54-8

> <SYNONYMS>
(4S,4AS,5as,12as)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide; Abramycin; Achromycin; Anhydrotetracycline; Deschlorobiomycin; Liquamycin; Tetracyclin; TETRACYCLINE; Tetracycline HCl; Tetracyclinum; Tetrazyklin; Tsiklomitsin

> <TYPES>
Organic Compound; Drug; Anti-Bacterial Agent; Protein Synthesis Inhibitor; Metabolite; Antiprotozoal Agent; Synthetic Compound; Tetracycline

$$$$

  Mrv0541 08291400262D          

 13 14  0  0  0  0            999 V2000
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3956

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(CCC1=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3

> <INCHI_KEY>
InChIKey=UIKROCXWUNQSPJ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.581848252991513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
176.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.2106345276666668

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MASS>
176.2151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.789340020074378

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
49.280499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-cotinine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3956

> <NAME>
Cotinine

> <CAS>
486-56-6

> <SYNONYMS>
(-)-Cotinine; (S)-(-)-Cotinine; (S)-Cotinine; Cotinina; Cotininum; S-(-)-Cotinine

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Mammal Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400262D          

 16 16  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3960

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)COC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)

> <INCHI_KEY>
InChIKey=RZJSUWQGFCHNFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.219640641983815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methylpropoxy)carbonyl]benzoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.8786088640000003

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
222.2372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0846787952199533

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9569248152260705

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
59.08370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MIBP

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3960

> <NAME>
Monoisobutyl phthalic acid

> <CAS>
30833-53-5

> <SYNONYMS>
Isobutyl hydrogen phthalate; MIBP; Mono-iso-butyl phthalate; Monoisobutyl phthalate

> <TYPES>
Organic Compound; Plasticizer; Solvent; Pesticide; Ether; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400262D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3961

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=YWWHKOHZGJFMIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.263760870001036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethoxycarbonyl)benzoic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.991113642666666

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
194.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0847783243356672

> <JCHEM_PKA_STRONGEST_BASIC>
-6.955892706225593

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
50.088100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethoxycarbonyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3961

> <NAME>
Monoethyl phthalate

> <CAS>
2306-33-4

> <SYNONYMS>
2-(Ethoxycarbonyl)benzoate; 2-(Ethoxycarbonyl)benzoic acid; Monoethyl phthalic acid

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Fragrance Toxin; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400262D          

 19 21  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  1  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3962

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(COC2=C(C1)C=CC(O)=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

> <INCHI_KEY>
InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.22860253860354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1916778773333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
242.2699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.310681940578428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.632070985862319

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855539683956429

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
68.96020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-equol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3962

> <NAME>
Equol

> <CAS>
531-95-3

> <SYNONYMS>
(-)-(S)-Equol; (-)-Equol; (S)-(-)-4',7-Isoflavandiol; (S)-3,4-dihydro-3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol; (S)-Equol; 4',7-Dihydroxyisoflavan; 4',7-Isoflavandiol

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400262D          

 19 21  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3964

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

> <INCHI_KEY>
InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.746505585406997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.730437711333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
254.2375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.96496507357039

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.476840159725478

> <JCHEM_PKA_STRONGEST_BASIC>
-5.336102454110623

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.70200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daidzein

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3964

> <NAME>
Daidzein

> <CAS>
486-66-8

> <SYNONYMS>
4',7-Dihydroxy-Isoflavone; 4',7-Dihydroxyisoflavone; 7,4'-Dihydroxyisoflavone; 7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; Daidzeol; Isoaurostatin

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291400272D          

 22 24  0  0  0  0            999 V2000
    4.8946    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    2.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    3.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    3.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3967

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC(CC2COC(=O)C2CC2=CC(O)=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2

> <INCHI_KEY>
InChIKey=HVDGDHBAMCBBLR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.915915994663237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
298.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.607125042333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
298.3331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.765099955610825

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.163039070788626

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9640436366683405

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
82.708

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HPMF

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3967

> <NAME>
Enterolactone

> <CAS>
76543-15-2

> <SYNONYMS>
2,3-Bis(3'-hydroxybenzyl)butyrolactone; 3,4-Bis((3-hydroxyphenyl)methyl)dihydro-2-(3H)-furanone; Dihydro-3,4-bis((3-hydroxyphenyl)methyl)-2(3H)-Furanone

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mammal Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400272D          

 11 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3968

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

> <INCHI_KEY>
InChIKey=KJCVRFUGPWSIIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.451209232928022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-1-ol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.659157251

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
144.1699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.601542384963208

> <JCHEM_PKA_STRONGEST_BASIC>
-5.594382962192555

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.4891

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3968

> <NAME>
1-Naphthol

> <CAS>
90-15-3

> <SYNONYMS>
1-Hydroxynaphthalene; 1-Naphthyl alcohol; alpha-Hydroxynaphthalene; alpha-Naphthol; alpha-Naphthyl alcohol; BASF Ursol ERN; Durafur Developer D; Fouramine ERN; Fourrine 99; Fourrine ERN; Furro ER; Nako TRB; Naphthol-1; Naphthyl-1-ol; Tertral ERN; Ursol ERN; Zoba ERN

> <TYPES>
Organic Compound; Pesticide; Insecticide; Metabolite; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400272D          

 11 12  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3970

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

> <INCHI_KEY>
InChIKey=JWAZRIHNYRIHIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.559343622828191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-2-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.659157251

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
144.1699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.783223915102297

> <JCHEM_PKA_STRONGEST_BASIC>
-5.496884912813386

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.4891

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β naphthol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3970

> <NAME>
2-Naphthol

> <CAS>
135-19-3

> <SYNONYMS>
2-Hydroxynaphthalene; 2-Naftol; 2-Naftolo; 2-Naphthalenol; 2-Naphtol; Antioxygene BN; Azogen developer a; beta-Hydroxynaphthalene; beta-Monoxynaphthalene; beta-Naftol; beta-Naftolo; beta-Naphthol; beta-Naphthyl alcohol; beta-Naphthyl hydroxide; beta-Naphtol; beta-Napthol; beta.-Hydroxynaphthalene; Betanaphthol; Developer BN; Hydronaphthol; Isonaphthol; Naphthol b; Trimetin

> <TYPES>
Organic Compound; Pesticide; Food Toxin; Metabolite; Dye; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291400272D          

 17 20  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3971

> <DATABASE_NAME>
t3db

> <SMILES>
OC1C=CC2=CCC3=C4C(C=CC1=C24)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1/C16H12O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-9,14,17H,4H2

> <INCHI_KEY>
InChIKey=CDYIVSAQQUIYKS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.35883936529889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
220.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dihydropyren-1-ol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.0480199499999996

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
220.2659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.96419436934368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2518613828490732

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
71.10609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dihydropyren-1-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3971

> <NAME>
1-Hydroxypyrene

> <CAS>
5315-79-7

> <SYNONYMS>
1-Hydroxy pyrene; 1-HYDROXYPYRENE; 1-Pyrenol; Pyren-1-ol

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Cigarette Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400272D          

 20 20  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3973

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

> <INCHI_KEY>
InChIKey=DJDSLBVSSOQSLW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.424129479311873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.656883524

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
278.3435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.084675782939035

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956960799417961

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
77.48769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bar 1

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3973

> <NAME>
Monoethylhexyl phthalic acid

> <CAS>
4376-20-9

> <SYNONYMS>
1,2-Benzenedicarboxylicacid,mono(2-ethylhexyl)ester; 2-ETHYLHEXYL HYDROGEN PHTHALATE; MEHP; MONO-2-ETHYLHEXYL PHTHALATE; Mono-ethylhexyl; Mono-ethylhexylphthalate; Monoethylhexyl phthalate; Monoethylhexyl phthalate (mEHP); Monoethylhexylphthalate; MONOOCTYL PHTHALATE; Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester; Phthalic acid hydrogen 1-(2-ethylhexyl) ester; PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER; PHTHALIC ACID MONOOCTYL ESTER; Phthalicacid,2-ethylhexylester; PHTHALICACIDMONO-2-ETHYLEXYLESTER; PHTHALICACIDMONOETHYLHEXYL; Phthalicacidmonoethylhexylester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400282D          

 14 15  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3976

> <DATABASE_NAME>
t3db

> <SMILES>
O=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
InChIKey=RWCCWEUUXYIKHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.183321772316607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
182.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylmethanone

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.4325988533333334

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
182.2179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4550150838738

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
56.63350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzophenone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3976

> <NAME>
Benzophenone

> <CAS>
119-61-9

> <SYNONYMS>
1dzp; A-Oxodiphenylmethane; A-Oxoditane; Adjutan 6016; ADK STAB 1413; alpha -oxodiphenylmethane; alpha -oxoditane; alpha-Oxodiphenylmethane; alpha-Oxoditane; Benzopheneone; BENZOPHENONE (8CI); Benzophenone (diphenyl-ketone); Benzoyl-Benzene; Benzoylbenzene; BZQ; Di(phenyl)methanone; Diphenyl ketone; Diphenyl-methanon; Diphenyl-Methanone; Diphenylketone; Diphenylmethanone; Diphenylmethanone, 9CI; FEMA 2134; Kayacure BP; Ketone, diphenyl; METHANONE, DIPHENYL- (9CI); Phenyl ketone

> <TYPES>
Organic Compound; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Photosensitizing Agent; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291400282D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3978

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

> <INCHI_KEY>
InChIKey=NUVBSKCKDOMJSU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.230764877168575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
166.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.0299654129999998

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
166.1739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500251683958489

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06439964678776

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.8128

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylparaben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3978

> <NAME>
Ethylparaben

> <CAS>
120-47-8

> <SYNONYMS>
4-(Ethoxycarbonyl)phenol; 4-Carbethoxyphenol; 4-Hydroxybenzoic acid ethyl ester; Aseptin a; Easeptol; Ethyl 4-hydroxybenzoate; Ethyl butex; Ethyl chemosept; Ethyl p-hydroxybenzoate; Ethyl p-oxybenzoate; Ethyl para-hydroxybenzoate; Ethyl parahydroxybenzoate; Ethyl parasept; Ethyl-4-hydroxybenzoate; Ethyl-p-hydroxybenzoate; Ethylparaben, INN, USAN; Keloform; Mekkings E; Mycocten; Napagin a; Nipagin A; Nipazin a; P-Carbethoxyphenol; P-Hydroxybenzoate ethyl ester; P-Hydroxybenzoic acid ethyl ester; P-Hydroxybenzoic ethyl ester; Para-hydroxybenzoic acid ethyl ester; Sobrol a; Solbrol A; Tegosept E

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Preservative; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400282D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3980

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

> <INCHI_KEY>
InChIKey=QFOHBWFCKVYLES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.454019023818127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.997056473

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
194.2271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022310929065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410804243821

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylparaben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3980

> <NAME>
Butylparaben

> <CAS>
94-26-8

> <SYNONYMS>
4-(Butoxycarbonyl)phenol; 4-Hydroxybenzoic acid butyl ester; 4-Hydroxybenzoic acid, butyl ester; Aseptoform butyl; Benzoic acid, 4-hydroxy-, butyl ester; Benzoic acid, p-hydroxy-, butyl ester; Butoben; Butyl //p//-hydroxybenzoate; Butyl 4-hydroxybenzoate; Butyl butex; Butyl chemosept; Butyl p-hydroxybenzoate; Butyl par asept; Butyl paraben; Butyl parahydroxybenzoate; Butyl parahydroxybenzoate (JP15); Butyl parasept; Butyl tegosept; Butyl-p-hydroxybenzoate; Butyl-parasept; Butylparaben (NF); FEMA 2203; Lexgard b; N-Butyl 4-hydroxybenzoate; N-Butyl hydroxybenzoate; N-Butyl p-hydroxybenzoate; N-Butyl paraben; N-Butyl parahydroxybenzoate; N-Butyl-4-hydroxybenzoate; N-Butyl-p-hydroxybenzoate; N-Butyl-paraben; Nipabutyl; P-Hydroxy butyl benzoate; P-Hydroxybenzoic acid butyl ester; P-Hydroxybenzoic acid N-butyl ester; P-Hydroxybenzoic acid, butyl ester; P-Hydroxybenzoic butyl ester; Parasept; Preserval b; Solbrol b; SPF; Tegosept B; Tegosept butyl

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Preservative; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400282D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3982

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3

> <INCHI_KEY>
InChIKey=GSNUFIFRDBKVIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.08581108665272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
96.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethylfuran

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.5126139823333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
96.1271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737097440646146

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
28.870800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethylfuran

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3982

> <NAME>
2,5-Dimethylfuran

> <CAS>
625-86-5

> <SYNONYMS>
2,5-Dimethyl-Furan; 2,5-Dimethylfurane

> <TYPES>
Organic Compound; Fuel; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400282D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3984

> <DATABASE_NAME>
t3db

> <SMILES>
CN(CCCC(O)C1=CN=CC=C1)N=O

> <INCHI_IDENTIFIER>
InChI=1/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3

> <INCHI_KEY>
InChIKey=OGRXKBUCZFFSTL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.10908471617562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
209.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-ol

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.4924019806666664

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
209.245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.228965705038775

> <JCHEM_PKA_STRONGEST_BASIC>
4.726184857514163

> <JCHEM_POLAR_SURFACE_AREA>
65.78999999999999

> <JCHEM_REFRACTIVITY>
57.978699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3984

> <NAME>
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol

> <CAS>
76014-81-8

> <SYNONYMS>
NNAL

> <TYPES>
Organic Compound; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400282D          

 25 24  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 23  8  1  0  0  0  0
 24  1  2  0  0  0  0
 25  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3985

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

> <INCHI_KEY>
InChIKey=SNGREZUHAYWORS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.387678015067845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
413.973702351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8HF15O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadecafluorooctanoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
5.11283921

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
414.0684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.198616756154693

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.66190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorooctanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3985

> <NAME>
Perfluorooctanoic acid

> <CAS>
335-67-1

> <SYNONYMS>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid; Pentadecafluoro-1-octanoic acid; Pentadecafluoro-N-octanoic acid; Perfluoro-N-octanoic acid; Perfluorocaprylic acid; Perfluoroheptanecarboxylic acid; Perfluorooctanoate; PFOA

> <TYPES>
Organic Compound; Organofluoride; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400292D          

 14 16  0  0  0  0            999 V2000
    4.2125    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    4.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3991

> <DATABASE_NAME>
t3db

> <SMILES>
OC1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H

> <INCHI_KEY>
InChIKey=AFMVESZOYKHDBJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.116427627506404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
182.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluoren-9-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.664115782

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MASS>
182.2179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.896670673039559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.281383758191624

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.2349

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3991

> <NAME>
9-Hydroxyfluorene

> <CAS>
1689-64-1

> <SYNONYMS>
9-Fluorenol; 9H-fluoren-9-ol; Diphenylene carbinol; fluoren-9-ol

> <TYPES>
Organic Compound; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400292D          

 31 30  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.1447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 10  1  0  0  0  0
 29 10  1  0  0  0  0
 30  1  2  0  0  0  0
 31  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3999

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)

> <INCHI_KEY>
InChIKey=PCIUEQPBYFRTEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.748816008058242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
513.967315171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10HF19O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadecafluorodecanoic acid

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
6.514124638666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
514.0834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.200439124293259

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.99790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorodecanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3999

> <NAME>
Perfluorodecanoic acid

> <CAS>
335-76-2

> <SYNONYMS>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Nonadecafluorodecanoic acid; Ndfda; Nonadecafluoro-N-decanoic acid; Perfluoro-N-decanoic acid; Perfluorodecanoate; PFDA

> <TYPES>
Organic Compound; Organofluoride; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400292D          

 28 27  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  8  1  0  0  0  0
 24  9  1  0  0  0  0
 25  9  1  0  0  0  0
 26  9  1  0  0  0  0
 27  1  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4001

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

> <INCHI_KEY>
InChIKey=UZUFPBIDKMEQEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.63308101749441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
463.970508761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9HF17O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecafluorononanoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.813481924333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
464.0759

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.505852555416397

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.32990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorononanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4001

> <NAME>
Perfluorononanoic acid

> <CAS>
375-95-1

> <SYNONYMS>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononanoic acid; Heptadecafluornonansaeure; Heptadekafluornonansaeure; Perfluornonansaeure; Perfluoro-N-nonanoic acid; Perfluorononan-1-oic acid; Perfluorononanoate; PFNA

> <TYPES>
Organic Compound; Organofluoride; Pollutant; Synthetic Compound

$$$$

  Mrv0541 08291400302D          

 34 33  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.4454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.1599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    4.6993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.8743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.4138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.1283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    5.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.8427    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.0177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    7.8592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    7.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.7322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 32 11  1  0  0  0  0
 33  1  2  0  0  0  0
 34  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4005

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)

> <INCHI_KEY>
InChIKey=SIDINRCMMRKXGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.014673363365212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
563.964121581

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11HF21O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosafluoroundecanoic acid

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
7.214767352999999

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
564.0909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.197972509621985

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.66590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
henicosafluoroundecanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4005

> <NAME>
Perfluoroundecanoic acid

> <CAS>
2058-94-8

> <TYPES>
Organic Compound; Organofluoride; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400302D          

 19 20  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4006

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

> <INCHI_KEY>
InChIKey=XIKIUQUXDNHBFR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.13226395101809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(benzyloxy)carbonyl]benzoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.3587788053333325

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
256.2534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0835368339699447

> <JCHEM_PKA_STRONGEST_BASIC>
-6.966772627111659

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
69.9521

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(benzyloxy)carbonyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4006

> <NAME>
Mono-benzyl phthalate

> <CAS>
2528-16-7

> <TYPES>
Organic Compound; Plasticizer; Solvent; Ether; Ester; Fragrance Toxin; Cosmetic Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400302D          

 26 30  0  0  0  0            999 V2000
    7.4475   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0501    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8287   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4862   -0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283    0.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6484   -0.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941   -1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 22 16  2  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4015

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2C(=O)CC2=C(C1)C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3

> <INCHI_KEY>
InChIKey=GPTFURBXHJWNHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.681399104886864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.126322723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0⁴,¹².0⁶,¹⁰.0¹⁸,²²]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.592985362999999

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
353.3686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.816585504267696

> <JCHEM_PKA_STRONGEST_BASIC>
4.947302519910738

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
94.56879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protopine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4015

> <NAME>
Protopine

> <CAS>
130-86-9

> <SYNONYMS>
Biflorine; Corydinine; Fumarine; Hypercorine; Macleyine; Protopin

> <TYPES>
Organic Compound; Amine; Ester; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400312D          

 64 72  0  0  1  0            999 V2000
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    3.4977    0.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0304   -2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7491    1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    1.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -3.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -3.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -4.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -3.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 27  3  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
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 29 12  2  0  0  0  0
 30 14  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  2  0  0  0  0
 32 20  1  0  0  0  0
 33 13  2  0  0  0  0
 33 29  1  0  0  0  0
 34 21  2  0  0  0  0
 34 31  1  0  0  0  0
 35 21  1  0  0  0  0
 35 32  2  0  0  0  0
 36 30  2  0  0  0  0
 42  7  1  6  0  0  0
 42 22  1  0  0  0  0
 42 25  1  0  0  0  0
 43  8  1  1  0  0  0
 43 15  1  0  0  0  0
 43 37  1  0  0  0  0
 43 39  1  0  0  0  0
 44 16  1  0  0  0  0
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 45 23  1  0  0  0  0
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 48 25  1  0  0  0  0
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 50 26  1  0  0  0  0
 50 34  1  0  0  0  0
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 57 35  1  0  0  0  0
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 59 41  1  0  0  0  0
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 39 60  1  1  0  0  0
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 37 62  1  1  0  0  0
 38 63  1  6  0  0  0
 39 64  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4016

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C=O)[C@@]1([H])[C@@](O)(C(=O)OC)[C@]([H])(OC(C)=O)[C@]2(CC)C=CC3)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.7768881156967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
824.399644032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H56N4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraene-10-carboxylate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.128179157333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
824.9576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.405141780055722

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.849017536198744

> <JCHEM_PKA_STRONGEST_BASIC>
8.66252417294725

> <JCHEM_POLAR_SURFACE_AREA>
171.16999999999996

> <JCHEM_REFRACTIVITY>
221.48040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vincristine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4016

> <NAME>
Vincristine

> <CAS>
57-22-7

> <SYNONYMS>
22-Oxovincaleukoblastin; 22-Oxovincaleukoblastine; Alcavixin; Alcrist; Citomid; Cytocristin; Indole alkaloid; LCR; Leurocristine; Marqibo; Oncocristin; Oncovin; Oncrivin; Sindovin; Tevacristin; VCR; VIN; Vinces; Vincrisin; Vincristin; Vincristina; Vincristinum; Vincrisul; Vincrstine; Vincrystine; Vinlon; Vinracine; Z-D-Val-Lys(Z)-OH

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Antineoplastic Agent, Phytogenic; Tubulin Modulator; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08291400312D          

 63 71  0  0  1  0            999 V2000
    7.6166   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -3.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1299   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1513   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8283    2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8690   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -1.1198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6709   -2.2294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2598   -2.4544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6729    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -0.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1299   -1.6397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5410   -1.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4977    0.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0304   -2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7491    1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135    1.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -3.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -3.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -4.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.6831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -3.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  2  0  0  0  0
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 18 12  1  0  0  0  0
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 27  3  1  0  0  0  0
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 29 13  2  0  0  0  0
 30 15  1  0  0  0  0
 30 29  1  0  0  0  0
 31 21  2  0  0  0  0
 32 21  1  0  0  0  0
 33 14  2  0  0  0  0
 33 29  1  0  0  0  0
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 43  9  1  1  0  0  0
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 47 33  1  0  0  0  0
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 48  4  1  0  0  0  0
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 28 60  1  1  0  0  0
 37 61  1  1  0  0  0
 38 62  1  6  0  0  0
 39 63  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4017

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
InChIKey=JXLYSJRDGCGARV-XQKSVPLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.64159050053156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
810.420379474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H58N4O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,13-tetraene-10-carboxylate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.183145288000002

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
810.9741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.405148771657075

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.869524000991364

> <JCHEM_PKA_STRONGEST_BASIC>
8.861449486805551

> <JCHEM_POLAR_SURFACE_AREA>
154.1

> <JCHEM_REFRACTIVITY>
222.42060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinblastine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4017

> <NAME>
Vinblastine

> <CAS>
865-21-4

> <SYNONYMS>
(2alpha,2'BETA,3beta,4alpha,5beta)-vincaleukoblastine; Blastivin; Cytoblastin; Lemblastine; Oncostin; Velban; Velbastin; Velbe; Vinblasin; Vinblastin; Vinblastina; Vinblastinum; Vincaleukoblastine; Vinko; VLB; Weibaoding; Xintoprost

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent, Phytogenic; Tubulin Modulator; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08291400322D          

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M  END
> <DATABASE_ID>
T3D4019

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(C(=O)O[C@@]1([H])C[C@@]2(O)[C@@]([H])(OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@]4([H])C[C@]([H])(O)[C@@]3(C)C(=O)[C@]([H])(OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)[C@@]([H])(N=C(O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <INCHI_KEY>
InChIKey=RCINICONZNJXQF-MZXODVADSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
86.814184798875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
853.330955345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H51NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2R)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.358444146999998

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MASS>
853.9061

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.36765786493927

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20758500220885

> <JCHEM_PKA_STRONGEST_BASIC>
2.343060079556687

> <JCHEM_POLAR_SURFACE_AREA>
224.77999999999994

> <JCHEM_REFRACTIVITY>
218.81620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paclitaxel

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4019

> <NAME>
Paclitaxel

> <CAS>
33069-62-4

> <SYNONYMS>
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine; 7-Epi-Paclitaxel; 7-Epi-Taxol; 7-Epipaclitaxel; 7-Epitaxol; ABI-007; Abraxane; Onxol; Paxceed; Paxene; Taxol; Taxol A

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent, Phytogenic; Tubulin Modulator; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400332D          

 29 31  0  0  0  0            999 V2000
    1.3919    4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    3.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    4.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 23 16  1  4  0  0  0
 24 12  1  0  0  0  0
 25 17  2  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27 19  1  0  0  0  0
 28  4  1  0  0  0  0
 28 21  1  0  0  0  0
 29  5  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4020

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C(OC)=C2C(CCC(N=C(C)O)C3=CC(=O)C(OC)=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)

> <INCHI_KEY>
InChIKey=IAKHMKGGTNLKSZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9446109875173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
399.168187537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}ethanimidic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.281592697333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
399.437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.586232955920227

> <JCHEM_PKA_STRONGEST_BASIC>
3.1466383373139153

> <JCHEM_POLAR_SURFACE_AREA>
86.58000000000001

> <JCHEM_REFRACTIVITY>
111.89729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4020

> <NAME>
Colchicine

> <CAS>
64-86-8

> <SYNONYMS>
Colchicin; Colchicina; Colchicinum; Colcrys

> <TYPES>
Organic Compound; Ether; Ester; Drug; Tubulin Modulator; Plant Toxin; Gout Suppressant; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400332D          

 71 78  0  0  1  0            999 V2000
    5.5815    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769    6.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420    4.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    5.4083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0178    4.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3648    6.8149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3617    4.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4572    5.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1102    3.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8330    6.1842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5496    4.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0845    7.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8936    5.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012    5.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    2.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7375    5.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    6.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814    5.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451    6.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8299    4.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    6.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    5.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 20  1  1  6  0  0  0
 21  2  1  6  0  0  0
 22  3  1  6  0  0  0
 23 14  2  0  0  0  0
 23 19  1  0  0  0  0
 24  6  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 26 23  1  6  0  0  0
 27  9  1  0  0  0  0
 28  7  1  0  0  0  0
 28 27  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 14  1  0  0  0  0
 33 17  1  0  0  0  0
 34 16  1  0  0  0  0
 35 18  1  0  0  0  0
 36 20  1  0  0  0  0
 36 29  1  0  0  0  0
 37 21  1  0  0  0  0
 37 30  1  0  0  0  0
 38 22  1  0  0  0  0
 38 31  1  0  0  0  0
 39  4  1  6  0  0  0
 39 11  1  0  0  0  0
 39 24  1  0  0  0  0
 39 27  1  0  0  0  0
 40  5  1  6  0  0  0
 40 12  1  0  0  0  0
 40 26  1  0  0  0  0
 41 13  1  0  0  0  0
 41 28  1  0  0  0  0
 41 40  1  0  0  0  0
 29 42  1  1  0  0  0
 30 43  1  1  0  0  0
 31 44  1  1  0  0  0
 45 32  2  0  0  0  0
 36 46  1  1  0  0  0
 41 47  1  6  0  0  0
 48 19  1  0  0  0  0
 48 32  1  0  0  0  0
 49 20  1  0  0  0  0
 49 34  1  0  0  0  0
 50 21  1  0  0  0  0
 50 33  1  0  0  0  0
 51 22  1  0  0  0  0
 51 35  1  0  0  0  0
 25 52  1  6  0  0  0
 33 52  1  6  0  0  0
 34 53  1  1  0  0  0
 38 53  1  1  0  0  0
 35 54  1  1  0  0  0
 37 54  1  6  0  0  0
 20 55  1  1  0  0  0
 21 56  1  1  0  0  0
 22 57  1  1  0  0  0
 24 58  1  6  0  0  0
 25 59  1  1  0  0  0
 26 60  1  1  0  0  0
 27 61  1  1  0  0  0
 28 62  1  6  0  0  0
 29 63  1  6  0  0  0
 30 64  1  6  0  0  0
 31 65  1  6  0  0  0
 33 66  1  1  0  0  0
 34 67  1  1  0  0  0
 35 68  1  1  0  0  0
 36 69  1  6  0  0  0
 37 70  1  6  0  0  0
 38 71  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4021

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O[C@@]3([H])C[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O3)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.56194033637198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
764.434692134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H64O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.597491739000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
764.9391

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.030634519596376

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067617585

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422182727916835

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
191.71730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digitoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4021

> <NAME>
Digitoxin

> <CAS>
71-63-6

> <SYNONYMS>
Crystodigin; Digitoksin; Digitoxinum; Digitoxoside; Tardigal

> <TYPES>
Organic Compound; Ester; Drug; Enzyme Inhibitor; Anti-Arrhythmia Agent; Cardiotonic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08291400332D          

 25 30  0  0  0  0            999 V2000
    4.1176   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -3.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -1.4833    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2139   -2.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257   -2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
T3D4022

> <DATABASE_NAME>
t3db

> <SMILES>
C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1

> <INCHI_KEY>
InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61841848660365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
332.091734361

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C20H14NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaen-24-ium

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.9434966418050794

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
332.3289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.465535933156468

> <JCHEM_POLAR_SURFACE_AREA>
40.8

> <JCHEM_REFRACTIVITY>
90.8184

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sanguinarine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4022

> <NAME>
Sanguinarine

> <CAS>
2447-54-3

> <SYNONYMS>
13-Methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium(1+), 9CI; 5-Methyl-2,3:7,8-bis(methylenedioxy)benzo[c]phenanthridinium(1+); Benzophenanthridine alkaloid; Dimethylenedioxy benzphenanthridine; Pseudochelerythrine; Sanguinarin; Sanguinarine chloride; Sanguinarium; Sanguiritrin; Sangvinarin; Veadent; Viadent; y-Chelerythrine

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400342D          

 24 26  0  0  1  0            999 V2000
    1.6458   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 10 15  1  1  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22  8  1  0  0  0  0
  4 23  1  1  0  0  0
  5 24  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4023

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12NC(=N)N[C@]11N(CCC1(O)O)C(=N)N(O)[C@@]2([H])COC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
InChIKey=PPEKGEBBBBNZKS-HGRQIUPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.573131326506406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
315.129116689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N7O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4R,10aS,10bS)-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-4.466678311952165

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
315.2859

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.753800004388442

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2274815818057485

> <JCHEM_PKA_STRONGEST_BASIC>
11.453685761223342

> <JCHEM_POLAR_SURFACE_AREA>
192.23999999999998

> <JCHEM_REFRACTIVITY>
101.3925

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,10aS,10bS)-5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl]methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4023

> <NAME>
Neosaxitoxin

> <CAS>
64296-20-4

> <SYNONYMS>
neo-Saxitoxin; neo-STX; [(3aS,4R,10aS)-5,10,10-Trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate; [(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate; [(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <TYPES>
Organic Compound; Amine; Ether; Amide; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400342D          

 12 12  0  0  1  0            999 V2000
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  1  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  1  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4024

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(C[C@]1([H])CC1=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=OOJZCXFXPZGUBJ-WDSKDSINSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.59861822092649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
141.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(1S)-2-methylidenecyclopropyl]propanoic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-2.1110315690711

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MASS>
141.1677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5154022786939834

> <JCHEM_PKA_STRONGEST_BASIC>
9.508615782922254

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
36.6948

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypoglycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4024

> <NAME>
L-Hypoglycin A

> <CAS>
156-56-9

> <SYNONYMS>
Hypoglycin a; Hypoglycine a; L-Hypoglycin; L-Hypoglycin a

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291400342D          

 22 22  0  0  1  0            999 V2000
   -4.6993    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    5.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    5.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    4.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  1  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  1  0  0  0
 14 10  2  0  0  0  0
 10 15  1  4  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
  7 20  1  6  0  0  0
  8 21  1  1  0  0  0
  9 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4025

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(C[C@]1([H])CC1=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=UYDZYCPIQSRXKU-CIUDSAMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.050369871299758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
270.121571696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-[(1S)-2-methylidenecyclopropyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-2.2518493164497295

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
270.2817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.977962408398008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8829226448789274

> <JCHEM_PKA_STRONGEST_BASIC>
9.536164896348602

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
65.30430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypoglycin B

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4025

> <NAME>
Hypoglycin B

> <CAS>
502-37-4

> <SYNONYMS>
Hypoglycin b; Hypoglycine b; L-gamma-Glutamyl-L-hypoglycin

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291400342D          

 26 29  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
 24  3  1  0  0  0  0
 24 15  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4027

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC3=C(C(O)=C(OC)C=C3)C3=C1C(CCN2C)=CC(OC)=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
InChIKey=QELDJEKNFOQJOY-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.125079460444795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
341.162708229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.924832909

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
341.4009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501672244463938

> <JCHEM_PKA_STRONGEST_BASIC>
7.156952406473123

> <JCHEM_POLAR_SURFACE_AREA>
51.16000000000001

> <JCHEM_REFRACTIVITY>
97.39679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocorydine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4027

> <NAME>
(S)-Isocorydine

> <CAS>
475-67-2

> <SYNONYMS>
(+)-(S)-Isocorydine; (+)-Isocorydine; (S)-(+)-Isocorydine; 1,2,10-Trimethoxy-6a-alpha-Aporphin-11-ol; L-(+)-Isocorydine; S-Artabotrine; S-Luteanine

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400342D          

  9  9  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4028

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3

> <INCHI_KEY>
InChIKey=NDNUANOUGZGEPO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.566658610016415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
127.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpiperidine

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.0411537446666665

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
127.2273

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.580740541813658

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
40.3792

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propylpiperidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4028

> <NAME>
(S)-2-Propylpiperidine

> <CAS>
458-88-8

> <SYNONYMS>
(+)-Coniine; (2S)-2-propylpiperidine; (S)-(+)-conIIne; (S)-beta-propylpiperidine; 2-Propylpiperidine; alpha-Conine; Cicutin; Cicutine; ConIIn; ConIIne; Conine; D-Conicine

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400342D          

 59 65  0  0  0  0            999 V2000
    7.4190   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6694   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -4.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4107    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9033    1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047   -6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5685    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2483   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4969   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9157   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9134   -3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3345   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859   -4.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3322   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9896    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -5.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   -3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -6.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -3.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -4.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3221   -0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -5.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -4.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -6.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0758   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -4.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -7.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -5.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 16  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 25  1  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26  2  1  0  0  0  0
 26  9  1  0  0  0  0
 27  3  1  0  0  0  0
 27 13  1  0  0  0  0
 28  4  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  2  0  0  0  0
 30 10  1  0  0  0  0
 30 14  1  0  0  0  0
 31 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
 33 15  1  0  0  0  0
 34 21  1  0  0  0  0
 34 26  1  0  0  0  0
 35 12  1  0  0  0  0
 36 29  1  0  0  0  0
 37 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 39 36  1  0  0  0  0
 41  6  1  0  0  0  0
 41 24  1  0  0  0  0
 41 40  1  0  0  0  0
 42 16  1  0  0  0  0
 42 17  1  0  0  0  0
 43 18  1  0  0  0  0
 43 19  1  0  0  0  0
 44 23  1  0  0  0  0
 44 35  1  0  0  0  0
 45 32  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 40  2  0  0  0  0
 49 40  1  0  0  0  0
 50 41  1  0  0  0  0
 51 20  1  0  0  0  0
 51 42  1  0  0  0  0
 52 33  1  0  0  0  0
 52 38  1  0  0  0  0
 53 30  1  0  0  0  0
 53 43  1  0  0  0  0
 54 31  1  0  0  0  0
 54 44  1  0  0  0  0
 55 34  1  0  0  0  0
 55 44  1  0  0  0  0
 56 37  1  0  0  0  0
 56 42  1  0  0  0  0
 57 39  1  0  0  0  0
 57 43  1  0  0  0  0
 58  9  1  0  0  0  0
 59 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4029

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C(C)C1CC(C)=CC2(OC(CC(C)(O)C(O)=O)CCC2O)O1)=C(\[H])C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCCCO5)CCC4C)C(=C)C(O)C3O2)O1

> <INCHI_IDENTIFIER>
InChI=1/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+

> <INCHI_KEY>
InChIKey=QNDVLZJODHBUFM-MDZDMXLPNA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.487639235795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
804.465992262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H68O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
5.134746159333332

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
805.0029

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.930482613594503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7619459573873675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1858918782912538

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
210.78060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4029

> <NAME>
Okadaic acid

> <CAS>
78111-17-8

> <SYNONYMS>
9,10-Deepithio-9,10-didehydroacanthifolicin; Okadaate; PL toxin II

> <TYPES>
Organic Compound; Ether; Food Toxin; Marine Toxin; Metabolite; Ionophore; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400352D          

 60 66  0  0  0  0            999 V2000
    7.4190   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2506   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6694   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4084   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272   -2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -4.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4822    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5685    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4107    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5047   -6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6570    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2483   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -6.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4969   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9157   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3221   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9134   -3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4815   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3345   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859   -4.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0065   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6671   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3322   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -5.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9896    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -5.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0882   -3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -6.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -3.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -4.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9033    1.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   -4.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9664   -5.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -4.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -6.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -4.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0758   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565   -7.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -5.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 25  1  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26  2  1  0  0  0  0
 26 10  1  0  0  0  0
 27  3  1  0  0  0  0
 27 14  1  0  0  0  0
 28  4  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29  9  1  0  0  0  0
 30  6  2  0  0  0  0
 31 11  1  0  0  0  0
 31 15  1  0  0  0  0
 32 12  1  0  0  0  0
 32 24  1  0  0  0  0
 33 22  1  0  0  0  0
 34 16  1  0  0  0  0
 35 21  1  0  0  0  0
 35 26  1  0  0  0  0
 36 13  1  0  0  0  0
 37 30  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39 30  1  0  0  0  0
 39 33  1  0  0  0  0
 40 34  1  0  0  0  0
 40 37  1  0  0  0  0
 42  7  1  0  0  0  0
 42 24  1  0  0  0  0
 42 41  1  0  0  0  0
 43 17  1  0  0  0  0
 43 18  1  0  0  0  0
 44 19  1  0  0  0  0
 44 29  1  0  0  0  0
 45 23  1  0  0  0  0
 45 36  1  0  0  0  0
 46 33  1  0  0  0  0
 47 36  1  0  0  0  0
 48 37  1  0  0  0  0
 49 41  2  0  0  0  0
 50 41  1  0  0  0  0
 51 42  1  0  0  0  0
 52 20  1  0  0  0  0
 52 44  1  0  0  0  0
 53 34  1  0  0  0  0
 53 39  1  0  0  0  0
 54 31  1  0  0  0  0
 54 43  1  0  0  0  0
 55 32  1  0  0  0  0
 55 45  1  0  0  0  0
 56 35  1  0  0  0  0
 56 45  1  0  0  0  0
 57 40  1  0  0  0  0
 57 43  1  0  0  0  0
 58 38  1  0  0  0  0
 58 44  1  0  0  0  0
 59 10  1  0  0  0  0
 60 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4030

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C(C)C1CC(C)=CC2(OC(CC(C)(O)C(O)=O)CCC2O)O1)=C(\[H])C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCC4C)OCCCC5C)C(=C)C(O)C3O2)O1

> <INCHI_IDENTIFIER>
InChI=1/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+

> <INCHI_KEY>
InChIKey=CLBIEZBAENPDFY-ZHACJKMWNA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.26797805247213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
818.481642326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H70O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
5.6140697186666655

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
819.0295

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.93048261345201

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7619459573572773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1858918792445046

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999996

> <JCHEM_REFRACTIVITY>
215.197

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4030

> <NAME>
Dinophysistoxin 1

> <CAS>
81720-10-7

> <SYNONYMS>
35-Methyl-Okadaic acid; 35-Methylokadaic acid; 9,10-Deepithio-9,10-didehydro-35-methyl-Acanthifolicin; Dinophysistoxin-1; DTX1

> <TYPES>
Organic Compound; Ether; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400362D          

 38 40  0  0  0  0            999 V2000
    1.3943    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    2.1132    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    3.0445    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    3.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    3.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 17  1  4  0  0  0
 27 18  2  0  0  0  0
 28 14  1  4  0  0  0
 28 23  2  0  0  0  0
 29 15  1  4  0  0  0
 29 22  2  0  0  0  0
 30 16  1  4  0  0  0
 30 21  2  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 31 24  1  0  0  0  0
 32 10  1  0  0  0  0
 33 11  1  0  0  0  0
 34 18  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4032

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1N=C(O)C2C(Cl)C(Cl)CN2C(=O)C(CO)N=C(O)CC(N=C(O)C(CO)N=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)

> <INCHI_KEY>
InChIKey=PMBVHCCVEPYDSN-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
55.127931370520976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
571.160053785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31Cl2N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17,18-dichloro-3-ethyl-1,4,7,11-tetrahydroxy-6,13-bis(hydroxymethyl)-9-phenyl-3H,6H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-2.8607078491652294

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
572.438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6250340281771125

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.681242122006096

> <JCHEM_PKA_STRONGEST_BASIC>
15.417779166328739

> <JCHEM_POLAR_SURFACE_AREA>
191.12999999999997

> <JCHEM_REFRACTIVITY>
136.87960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,18-dichloro-3-ethyl-1,4,7,11-tetrahydroxy-6,13-bis(hydroxymethyl)-9-phenyl-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecan-14-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4032

> <NAME>
Cyclochlorotine

> <CAS>
12663-46-6

> <SYNONYMS>
Cyclic[3-phenyl-b-alanylseryl-3,4-dichloroprolylaminobutyrylseryl], 9CI

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Food Toxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08291400532D          

 27 29  0  0  0  0            999 V2000
    2.4663   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -4.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -4.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -3.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -3.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.8451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 25  2  1  0  0  0  0
 25  8  1  0  0  0  0
 26  4  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4038

> <DATABASE_NAME>
t3db

> <SMILES>
ON1C(COC(O)=N)C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C1=N

> <INCHI_IDENTIFIER>
InChI=1/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)

> <INCHI_KEY>
InChIKey=CETRDCWBMBILAL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.97457008021998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
411.080845867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N7O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-8.187268044978524

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
411.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-1.8938577067599969

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4699391257872536

> <JCHEM_PKA_STRONGEST_BASIC>
11.00858435596464

> <JCHEM_POLAR_SURFACE_AREA>
255.83999999999995

> <JCHEM_REFRACTIVITY>
112.89499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,10,10-trihydroxy-2,6-diimino-9-(sulfooxy)-hexahydropyrrolo[1,2-c]purin-4-yl]methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4038

> <NAME>
Gonyautoxin I

> <CAS>
60748-39-2

> <SYNONYMS>
Gonyautoxin 1; Gonyautoxin-I; GTX I; GTX1; Toxin GTX1

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400542D          

 25 25  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 25  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4040

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C(C)C(O)=O)=C(/[H])C([H])=C(C)C1CNC(C1CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4+

> <INCHI_KEY>
InChIKey=VZFRNCSOCOPNDB-VOGDQUTBNA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.372797275051745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
311.136887409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.7909643388701357

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
311.3303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2155932749753955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.682276677553546

> <JCHEM_PKA_STRONGEST_BASIC>
11.590344822229435

> <JCHEM_POLAR_SURFACE_AREA>
123.93000000000002

> <JCHEM_REFRACTIVITY>
79.03399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4040

> <NAME>
Domoic acid

> <CAS>
14277-97-5

> <SYNONYMS>
2-Carboxy-4-(5-carboxy-1-methyl-1,3-hexadienyl)-3-pyrrolidineacetic acid, 9CI; Domoate

> <TYPES>
Organic Compound; Amine; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400582D          

 39 43  0  0  0  0            999 V2000
    9.3926   -1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1025    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2429   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5977   -1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9848   -0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3262    0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2213   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7154    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4595    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107    1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001   -0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7735   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154   -0.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    2.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    2.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612    0.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    1.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290    0.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    0.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  2  0  0  0  0
 20  2  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 18  2  0  0  0  0
 23  5  1  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 23  2  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 25  1  0  0  0  0
 29  9  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 32 26  1  0  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 33 29  2  0  0  0  0
 34 27  1  0  0  0  0
 35 31  2  0  0  0  0
 36 24  1  0  0  0  0
 36 30  1  0  0  0  0
 37 28  1  0  0  0  0
 37 31  1  0  0  0  0
 38  8  1  0  0  0  0
 39 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4051

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C(C)/C2OC(CC2C)CCC(O)\C(C)=C([H])\C2C(C)=C(CCC22CCCN=C2CC1)C1OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8+,20-17+

> <INCHI_KEY>
InChIKey=DVXZVCNEGRKLMW-DCJZOFSYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.29899992674808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
507.334858933

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H45NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2E,17E)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0⁶,¹¹.0¹¹,¹⁶]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.748440294

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
507.704

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.522930100302965

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.56222363209745

> <JCHEM_PKA_STRONGEST_BASIC>
8.69003486836499

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
150.0324

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2E,17E)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0⁶,¹¹.0¹¹,¹⁶]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4051

> <NAME>
Gymnodimine

> <CAS>
173792-58-0

> <SYNONYMS>
(5S)-5-[(1R,2E,11R,16S,17E,19S,22R,24R)-19-Hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2(5H)-furanone; (−)-Gymnodimine A

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400582D          

 27 28  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -3.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  6  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 14 19  1  1  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 25  7  1  0  0  0  0
 12 26  1  1  0  0  0
 14 27  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4052

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)O[C@@]([H])(C)CCC[C@]([H])(O)CCC1

> <INCHI_IDENTIFIER>
InChI=1/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/s2

> <INCHI_KEY>
InChIKey=FPQFYIAXQDXNOR-GWCUECQRNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.466240022186966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
320.162373878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.166664804

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
320.3802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.383903089096375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537725924169745

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452366966016095

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
89.36759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zeranol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4052

> <NAME>
alpha-Zearalenol

> <CAS>
36455-72-8

> <SYNONYMS>
a-Zearalenol; trans-Zearalenol; α-Zearalenol

> <TYPES>
Organic Compound; Ether; Ester; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09031414302D          

  9  6  0  0  0  0            999 V2000
    3.7714    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8205    0.0669    0.0000 Cd  0  2  0  0  0  0  0  0  0  0  0  0
    0.1540    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    0.0678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1815    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  CHG  3   4  -1   5   2   7  -1
M  END
> <DATABASE_ID>
T3D0364

> <DATABASE_NAME>
t3db

> <SMILES>
[Cd++].CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Cd/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=LHQLJMJLROMYRN-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955916234550971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
231.929966801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6CdO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cadmium(2+) ion diacetate

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MASS>
230.499

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cadmium(2+) ion diacetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0364

> <NAME>
Cadmium acetate

> <CAS>
543-90-8

> <SYNONYMS>
ACT; ACY; Bis(acetoxy)cadmium; Cadmium acetic acid; Cadmium di(acetate); Cadmium diacetate; Cadmium ethanoate; Cadmium(2+) acetate; Cadmium(II) acetate

> <TYPES>
Organic Compound; Cadmium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417112D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0033

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2Cl4/c3-1(4)2(5)6

> <INCHI_KEY>
InChIKey=CYTYCFOTNPOANT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.60498571923662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
163.875410828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachloroethene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.615465689333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
165.833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perchloroethylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0033

> <NAME>
Tetrachloroethylene

> <CAS>
127-18-4

> <SYNONYMS>
1,1,2, 2-Tetrachloroethylene; 1,1,2,2-Tetrachloroethene; 1,1,2,2-Tetrachloroethylene; Ankilostin; Antisal 1; Antisol 1; Carbon bichloride; Carbon dichloride; Didakene; Dow-per; Ethylene tetrachloride; Fedal-Un; Nema; PCE; Perawin; PERC; Perchlor; Perchlorethylene; Perchlorethylene, per; Perchloroethene; Perchloroethylene; Perclene; Perclene D; Perclene TG; Percloroetilene; Percosolve; PERK; Perklone; PerSec; Tetlen; Tetracap; Tetrachlooretheen; Tetrachlorathen; Tetrachlorethylene; Tetrachloro-Ethene; Tetrachloro-Ethylene; Tetrachloroethene; Tetracloroetene; Tetraguer; Tetraleno; Tetralex; Tetravec; Tetroguer; Tetropil

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400592D          

 13 14  0  0  1  0            999 V2000
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4060

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(O)CCN2CC=C(CO)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=HJSJELVDQOXCHO-HTQZYQBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.517520443866644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
155.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-1.1736827656666666

> <ALOGPS_LOGS>
0.62

> <JCHEM_MASS>
155.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.204444736057457

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.390282972623357

> <JCHEM_PKA_STRONGEST_BASIC>
8.049502186893111

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
42.9235

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retronecine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4060

> <NAME>
Retronecine

> <CAS>
480-85-3

> <SYNONYMS>
(1r,7ar)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol; (1R-trans)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol; 1H-pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R,7aR)

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291400592D          

 55 62  0  0  1  0            999 V2000
    6.2777    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    4.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    2.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7387    2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    2.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    0.2936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3701    0.1147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7299    0.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3185    1.1392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0158    0.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3912    1.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7353    1.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    3.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    1.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    3.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    2.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    3.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    0.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    0.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -1.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    1.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  6  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  2  0  0  0  0
 21  8  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30  2  1  0  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 31  3  1  6  0  0  0
 31 26  1  0  0  0  0
 32 15  1  0  0  0  0
 32 24  1  0  0  0  0
 33 18  1  0  0  0  0
 33 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
 34 30  1  0  0  0  0
 35 25  1  0  0  0  0
 35 27  1  0  0  0  0
 35 31  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37 16  1  0  0  0  0
 37 17  1  0  0  0  0
 37 26  1  0  0  0  0
 27 38  1  1  0  0  0
 39 29  2  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 33 42  1  6  0  0  0
 35 43  1  6  0  0  0
 36 44  1  6  0  0  0
 45  4  1  0  0  0  0
 45 21  1  0  0  0  0
 46  5  1  0  0  0  0
 46 22  1  0  0  0  0
 47 28  1  0  0  0  0
 47 29  1  0  0  0  0
 34 48  1  6  0  0  0
 48 36  1  0  0  0  0
 49 19  1  0  0  0  0
 50 23  1  0  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
 53 26  1  0  0  0  0
 27 54  1  6  0  0  0
 55 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4061

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C12CCC3([H])[C@]4(O)C[C@]([H])(O)[C@@]5(O)C([H])(CN6CC([H])(C)CCC6([H])[C@@]5(C)O)[C@]4(O)C[C@@]33O[C@]1(O)C([H])(CCC23C)OC(=O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19?,23?,24?,25?,26?,27-,28?,30?,31+,32+,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
InChIKey=FVECELJHCSPHKY-UIHGVQCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.27799750901582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
673.346211479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H51NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R,11S,12S,14R,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.826866178666665

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
673.7902

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.30698413192166

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.87672749969867

> <JCHEM_PKA_STRONGEST_BASIC>
8.769165929652784

> <JCHEM_POLAR_SURFACE_AREA>
178.60999999999996

> <JCHEM_REFRACTIVITY>
170.51080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R,11S,12S,14R,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4061

> <NAME>
Veratridine

> <CAS>
71-62-5

> <SYNONYMS>
(3•_,4alpha-,16•_)-4,12,14,16,17,20-hexahydroxy-4,9-epoxycevan-3-yl 3,4-dimethoxybenzoate

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401002D          

 25 29  0  0  1  0            999 V2000
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    3.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902    2.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    1.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    0.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 11 18  1  6  0  0  0
 16 19  1  6  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 21 13  1  0  0  0  0
 11 22  1  1  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4064

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12N3CCC1=C[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])C1=CC2=C(OCO2)C=C1C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

> <INCHI_KEY>
InChIKey=XGVJWXAYKUHDOO-DANNLKNASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.15517206028399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
287.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0²,¹⁰.0⁴,⁸.0¹⁵,¹⁹]nonadeca-2,4(8),9,15-tetraene-17,18-diol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.16233381033333377

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
287.3105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.900857815160627

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.459855280941458

> <JCHEM_PKA_STRONGEST_BASIC>
7.908882835730766

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
76.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lycorine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4064

> <NAME>
Lycorine

> <CAS>
476-28-8

> <SYNONYMS>
(-)-Lycorine; Amarylline; Galanthidine; Licorine; Narcissine

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401002D          

 45 51  0  0  0  0            999 V2000
    3.0354    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    4.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    3.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    4.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    3.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176    3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    3.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    2.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    0.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 16  1  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 27 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29 17  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
 33 26  1  0  0  0  0
 34  2  1  0  0  0  0
 34 14  1  0  0  0  0
 34 25  1  0  0  0  0
 35 16  2  0  0  0  0
 36 19  1  0  0  0  0
 37 26  1  0  0  0  0
 38 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40  3  1  0  0  0  0
 40 15  1  0  0  0  0
 41  4  1  0  0  0  0
 41 20  1  0  0  0  0
 42  5  1  0  0  0  0
 42 23  1  0  0  0  0
 43  6  1  0  0  0  0
 43 28  1  0  0  0  0
 44 27  1  0  0  0  0
 44 29  1  0  0  0  0
 45 16  1  0  0  0  0
 45 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4065

> <DATABASE_NAME>
t3db

> <SMILES>
COCC12CN(C)C3C4C(OC)C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3

> <INCHI_KEY>
InChIKey=XUHJBXVYNBQQBD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.00629621938573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
631.299261287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H45NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.9000283416666659

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
631.7105

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.231153853047832

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.534043153318308

> <JCHEM_PKA_STRONGEST_BASIC>
9.56624687056673

> <JCHEM_POLAR_SURFACE_AREA>
153.45

> <JCHEM_REFRACTIVITY>
157.05610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(acetyloxy)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4065

> <NAME>
Mesaconitine

> <CAS>
2752-64-9

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401012D          

 38 43  0  0  1  0            999 V2000
    1.8948    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    3.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.4450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6875    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    0.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4581    1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0612   -1.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7931   -0.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7824   -0.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2584   -1.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0206   -0.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3786   -0.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4060    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5267    0.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4635    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -1.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    1.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  1  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  4  1  1  0  0  0
 18 11  1  0  0  0  0
 19  5  1  6  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  1  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 15 27  1  1  0  0  0
 28 16  2  0  0  0  0
 20 29  1  1  0  0  0
 21 30  1  6  0  0  0
 22 31  1  6  0  0  0
 23 32  1  1  0  0  0
 25 33  1  1  0  0  0
 34 16  1  0  0  0  0
 17 34  1  1  0  0  0
 35 21  1  0  0  0  0
 24 35  1  6  0  0  0
 13 36  1  6  0  0  0
 15 37  1  1  0  0  0
 17 38  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4066

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(OC(=O)C2=CC=CN2)[C@](O)(C(C)C)[C@]2(C)[C@]3(O)C[C@@]4(C)[C@@]5(O)CC[C@]([H])(C)[C@@]([H])(O)[C@]5(O3)[C@]2(O)[C@@]14O

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1

> <INCHI_KEY>
InChIKey=JJSYXNQGLHBRRK-YSOSZROBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55906351137101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
493.231181723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H35NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.10185210766666547

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
493.5467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.852682060247172

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.223243679962478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4100629455048983

> <JCHEM_POLAR_SURFACE_AREA>
172.69999999999996

> <JCHEM_REFRACTIVITY>
119.06289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ryania

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4066

> <NAME>
Ryanodine

> <CAS>
15662-33-6

> <SYNONYMS>
Ryania

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401012D          

 48 53  0  0  1  0            999 V2000
    3.4813   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3242    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3570   -0.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0767    0.4384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2646    0.5836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7995    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    3.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -1.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 15  1  1  6  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  6  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  2  1  6  0  0  0
 26  7  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  6  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 12  1  0  0  0  0
 28 27  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 14  2  0  0  0  0
 31 21  2  0  0  0  0
 22 32  1  1  0  0  0
 23 33  1  1  0  0  0
 24 34  1  6  0  0  0
 28 35  1  6  0  0  0
 29 36  1  6  0  0  0
 37 13  1  0  0  0  0
 37 21  1  0  0  0  0
 38 15  1  0  0  0  0
 38 25  1  0  0  0  0
 17 39  1  6  0  0  0
 25 39  1  1  0  0  0
 15 40  1  1  0  0  0
 17 41  1  1  0  0  0
 18 42  1  1  0  0  0
 19 43  1  1  0  0  0
 20 44  1  6  0  0  0
 22 45  1  6  0  0  0
 23 46  1  1  0  0  0
 24 47  1  1  0  0  0
 25 48  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4067

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@]([H])(CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=HULMNSIAKWANQO-JQKSAQOKSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.081799561246896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
550.277797564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H42O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.14441148366666606

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
550.6378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218637747584673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632190660242

> <JCHEM_PKA_STRONGEST_BASIC>
0.26897033367503453

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
136.78649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
convallatoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4067

> <NAME>
Convallatoxin

> <CAS>
508-75-8

> <SYNONYMS>
(3beta,5beta)-3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-card-20(22)-enolide; (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde; 3beta-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide; 5beta,14beta-Dihydroxy-19-oxo-3beta[(alpha-L-rhamnopyranosyl)oxy]card-20,22-enolide; Convallaton; Convallatoxoside; Convallotoxin; Corglycon; Corglycone; Korglykon; Strophanthidin 3-O-alpha-L-rhamnoside; Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401012D          

 47 58  0  0  0  0            999 V2000
    1.2630    6.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    5.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    3.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    3.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    4.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    5.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    4.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    2.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    3.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    2.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552    2.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    2.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    4.7953    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.2783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2434    2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    5.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 25  5  2  0  0  0  0
 25 23  1  0  0  0  0
 26  6  2  0  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 11  2  0  0  0  0
 30 12  2  0  0  0  0
 31 21  2  0  0  0  0
 31 27  1  0  0  0  0
 32 22  2  0  0  0  0
 32 28  1  0  0  0  0
 33 13  2  0  0  0  0
 33 30  1  0  0  0  0
 34 14  2  0  0  0  0
 34 29  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 15  1  0  0  0  0
 37 29  1  0  0  0  0
 37 35  1  0  0  0  0
 38 16  1  0  0  0  0
 38 30  1  0  0  0  0
 38 36  1  0  0  0  0
 39 31  1  0  0  0  0
 39 37  1  0  0  0  0
 40 32  1  0  0  0  0
 40 38  1  0  0  0  0
 41 21  1  0  0  0  0
 41 33  1  0  0  0  0
 41 40  1  0  0  0  0
 42 22  1  0  0  0  0
 42 34  1  0  0  0  0
 42 39  1  0  0  0  0
 43  3  1  0  0  0  0
 43 17  1  0  0  0  0
 43 23  1  0  0  0  0
 43 35  1  0  0  0  0
 44  4  1  0  0  0  0
 44 18  1  0  0  0  0
 44 24  1  0  0  0  0
 44 36  1  0  0  0  0
 45 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46  5  1  0  0  0  0
 47  6  1  0  0  0  0
M  CHG  2  43   1  44   1
M  END
> <DATABASE_ID>
T3D4068

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C1\C[N+]2(C)CCC34C2CC1C1=CN2C5=CC=CC=C5C56CC[N+]7(C)C\C(=C(\[H])C)C(CC57)C5=CN(C7=CC=CC=C37)C41OC265

> <INCHI_IDENTIFIER>
InChI=1/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5+,26-6+

> <INCHI_KEY>
InChIKey=DWELRYDMYVJVSL-GQBJSJAWNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.7530151558532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
596.35041489

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C40H44N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(30Z,38Z)-30,38-diethylidene-16,32-dimethyl-10-oxa-8,16,26,32-tetraazadodecacyclo[27.5.2.2¹³,¹⁶.1⁸,¹².0¹,⁹.0²,⁷.0⁹,²⁸.0¹¹,¹⁹.0¹¹,²⁶.0¹⁵,¹⁹.0²⁰,²⁵.0³²,³⁵]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene-16,32-diium

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
-2.3882521326101562

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MASS>
596.8025

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114069983829551

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
204.19029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(30Z,38Z)-30,38-diethylidene-16,32-dimethyl-10-oxa-8,16,26,32-tetraazadodecacyclo[27.5.2.2¹³,¹⁶.1⁸,¹².0¹,⁹.0²,⁷.0⁹,²⁸.0¹¹,¹⁹.0¹¹,²⁶.0¹⁵,¹⁹.0²⁰,²⁵.0³²,³⁵]nonatriaconta-2,4,6,12(39),20,22,24,27-octaene-16,32-diium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4068

> <NAME>
C-Curarine

> <CAS>
7168-64-1

> <SYNONYMS>
C-Curarine I

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401022D          

 29 34  0  0  1  0            999 V2000
    1.2345    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -0.5149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3845    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6516    0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5356    0.7341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3591    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.0570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5613    0.7448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0573    1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 19  3  1  1  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  1  0  0  0
 21 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 11 25  1  1  0  0  0
 26 13  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  6  0  0  0
 17 29  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4071

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CO[C@]3([H])CC1([H])[C@@]1(CN(C)[C@@]2([H])[C@]1([H])[C@@]31C(O)=NC2=CC=CC=C12)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16+,17-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=NFYYATWFXNPTRM-ICFOCEFXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.654657962418995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0²,⁶.0⁵,¹¹]dodecane]-2-ol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
-0.5861531193163414

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
322.4009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.880663333632059

> <JCHEM_PKA_STRONGEST_BASIC>
10.207084079049931

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
93.51970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0²,⁶.0⁵,¹¹]dodecane]-2-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4071

> <NAME>
Gelsemine

> <CAS>
509-15-9

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401022D          

 29 34  0  0  1  0            999 V2000
    8.0374    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2197    2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351    2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1758    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3804    0.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3359   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220    1.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415   -1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0618   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698   -1.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667   -0.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2089    1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506    0.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 17 18  1  1  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4073

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(OC(=O)C2=C1C=CC1=C2OCO1)[C@@]1([H])N(C)CCC2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

> <INCHI_KEY>
InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30256155940421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
367.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-[(5S)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7-trien-12-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.6769573026666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
367.3521

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.719359102685534

> <JCHEM_PKA_STRONGEST_BASIC>
7.430068857286707

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
93.45339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicuculline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4073

> <NAME>
Bicuculline

> <CAS>
485-49-4

> <SYNONYMS>
Bicculine; Bicucullin; D-Bicuculline

> <TYPES>
Organic Compound; Amine; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401032D          

 25 29  0  0  1  0            999 V2000
    6.3010   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.4768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5331   -1.3794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -2.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2657   -2.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0241   -2.8329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9814   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.5035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3402   -1.6865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5673   -2.2120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5194   -2.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -3.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -0.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -3.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    0.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -2.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  1  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  1  1  0  0  0
 18  5  1  0  0  0  0
 14 18  1  1  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4074

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12O[C@]1([H])[C@@]1(O)[C@@]3([H])C(=O)O[C@@]([H])(C[C@@]1(C)[C@@]21CO1)[C@@]3([H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1

> <INCHI_KEY>
InChIKey=BWWDLKVKPVKBGJ-TWMZOSGRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.953908100197623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.115423686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,3'S,5'R,7'R,9'S,12'R)-2'-hydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecane]-11'-one

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.25663013300000026

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
278.3004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.83964162480791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7437407533090203

> <JCHEM_POLAR_SURFACE_AREA>
71.59

> <JCHEM_REFRACTIVITY>
66.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coriamyrtin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4074

> <NAME>
Coriamyrtin

> <CAS>
2571-86-0

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401032D          

 33 34  0  0  1  0            999 V2000
    5.5146   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.9350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -2.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -1.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -3.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -3.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -2.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  1  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  1  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  6  0  0  0
 27  6  1  0  0  0  0
 27 14  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 16 29  1  6  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 14 31  1  6  0  0  0
 16 32  1  1  0  0  0
 17 33  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4078

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C(/C)C(=O)O[C@@]1([H])CCN2CC=C(COC(=O)[C@](O)([C@]([H])(C)OC)C(C)(C)O)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21+/m0/s1

> <INCHI_KEY>
InChIKey=QHOZSLCIKHUPSU-PNFBIMPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.352033633038566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
411.225702415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H33NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7aR)-7-({[(2S)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.3276952496666659

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
411.4892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.54820733944122

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.538190127297977

> <JCHEM_PKA_STRONGEST_BASIC>
7.135899253754255

> <JCHEM_POLAR_SURFACE_AREA>
105.53000000000002

> <JCHEM_REFRACTIVITY>
108.12859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7aR)-7-({[(2S)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4078

> <NAME>
Lasiocarpine

> <CAS>
303-34-4

> <SYNONYMS>
(-)-Lasiocarpine; 7-Angelyl-9-lasiocarpylheliotridine; 7-Angelyleuropine; Europine 7-angelate

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401032D          

 15 17  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4080

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2C=COC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

> <INCHI_KEY>
InChIKey=WIONIXOBNMDJFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.465312670034333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxyfuro[2,3-b]quinoline

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.4998146613333327

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
199.2054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0115499310052356

> <JCHEM_POLAR_SURFACE_AREA>
35.260000000000005

> <JCHEM_REFRACTIVITY>
55.236200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dictamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4080

> <NAME>
Dictamnine

> <CAS>
484-29-7

> <SYNONYMS>
4-Methoxyfuro[2,3-b]Quinoline; Dictamine

> <TYPES>
Organic Compound; Ether; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401032D          

 22 25  0  0  1  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 11 19  1  6  0  0  0
 12 20  1  6  0  0  0
 13 21  1  1  0  0  0
 15 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4081

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCC(=O)N4C1)[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1

> <INCHI_KEY>
InChIKey=ZSBXGIUJOOQZMP-JLNYLFASSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.688682598674603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
248.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-6-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.0759273119999997

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
248.3639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.75220211509645

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
71.4485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
matrine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4081

> <NAME>
Matrine

> <CAS>
519-02-8

> <SYNONYMS>
(+)-Matrine; Matridin-15-one; Sophoridine

> <TYPES>
Organic Compound; Amine; Amide; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401042D          

 39 44  0  0  1  0            999 V2000
   -0.8823    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2147    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6729    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    0.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2179    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0414    1.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2937    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0100    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    0.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5129    0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7051    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583    0.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.9396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9337   -0.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542   -0.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044    0.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    0.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 14  1  1  1  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  6  0  0  0
 17  5  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26  4  1  1  0  0  0
 26  9  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 10  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 13  1  0  0  0  0
 28 24  1  0  0  0  0
 18 29  1  1  0  0  0
 30 25  2  0  0  0  0
 31 21  1  0  0  0  0
 27 31  1  1  0  0  0
 14 32  1  6  0  0  0
 16 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  6  0  0  0
 20 36  1  1  0  0  0
 21 37  1  6  0  0  0
 23 38  1  6  0  0  0
 24 39  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4083

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@]([H])(C)CN[C@@]1([H])[C@@]([H])(C)[C@@]1(CC[C@]3([H])C(C(=O)[C@@]4([H])[C@@]3([H])CC=C3C[C@@]([H])(O)CC[C@]43C)=C1C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=CLEXYFLHGFJONT-DNMILWOZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.026308163180644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.292994119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H39NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-5'-hydroxy-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecane]-7',15'-dien-17'-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.385150430999998

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
425.6035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204274989606404

> <JCHEM_PKA_STRONGEST_BASIC>
9.934018076395247

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
122.88819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jervine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4083

> <NAME>
Jervine

> <CAS>
469-59-0

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401052D          

 26 30  0  0  0  0            999 V2000
    3.9945    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22  1  1  0  0  0  0
 22 10  1  0  0  0  0
 22 20  2  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
T3D4086

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C2=C[N+](C)=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=LLEJIEBFSOEYIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.200124267490345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
348.123034489

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H18NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-21-ium

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.882072640805079

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MASS>
348.3714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.387090973095842

> <JCHEM_POLAR_SURFACE_AREA>
40.8

> <JCHEM_REFRACTIVITY>
97.97789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chelerythrine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4086

> <NAME>
Chelerythrine

> <CAS>
34316-15-9

> <SYNONYMS>
1,2-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium

> <TYPES>
Organic Compound; Ether; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401052D          

 29 34  0  0  1  0            999 V2000
    4.1176   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -3.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608   -1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4094   -1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -3.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -3.6606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9946   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9468   -2.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4895   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -1.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -4.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -2.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2257   -2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -3.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21  1  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  1  0  0  0  0
 14 22  1  6  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25  8  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 26 20  1  0  0  0  0
 14 27  1  1  0  0  0
 18 28  1  1  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4087

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CC2=CC3=C(OCO3)C=C2[C@@]2([H])N(C)CC3=C(C=CC4=C3OCO4)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=GHKISGDRQRSCII-ZOCIIQOWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.31533513948367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
353.126322723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.054744725000001

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
353.3686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.643888937822936

> <JCHEM_PKA_STRONGEST_BASIC>
5.733054481547415

> <JCHEM_POLAR_SURFACE_AREA>
60.390000000000015

> <JCHEM_REFRACTIVITY>
93.0082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chelidonine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4087

> <NAME>
Chelidonine

> <CAS>
476-32-4

> <SYNONYMS>
(+)-Chelidonine; Chelidonin; Helidonine; Khelidonin; Stylophorin

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401052D          

 32 34  0  0  0  0            999 V2000
    0.2492    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    3.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -0.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    1.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    2.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  2  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 27  8  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  1  0  0  0  0
 28 24  1  0  0  0  0
 29 20  1  4  0  0  0
 29 26  2  0  0  0  0
 30  7  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4088

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N(C)C2=C3C(CC(CO)N=C1O)=CNC3=C(C=C2)C(C)(CCC=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)

> <INCHI_KEY>
InChIKey=KISDGNGREAJPQR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.82882114273466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
437.304227507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H39N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,7-dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.718160800069639

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
437.6175

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081800095121668

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.149220750010379

> <JCHEM_PKA_STRONGEST_BASIC>
5.203897585381636

> <JCHEM_POLAR_SURFACE_AREA>
71.85000000000001

> <JCHEM_REFRACTIVITY>
134.7735

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
teleocidin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4088

> <NAME>
Lyngbyatoxin A

> <CAS>
70497-14-2

> <SYNONYMS>
Lyngbyatoxin A; Lyngbyatoxin-a

> <TYPES>
Organic Compound; Amine; Marine Toxin; Bacterial Toxin; Natural Compound

$$$$

  Mrv0541 08291401062D          

 26 30  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 14 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4092

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC3=CC(OC)=C(OC)C=C3C3=C1C(CCN2C)=CC1=C3OCO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=YJWBWQWUHVXPNC-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.116456100708916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
339.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S)-16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaene

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0093029640000006

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
339.385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.062561297435805

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
94.71959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicentrine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4092

> <NAME>
Dicentrine

> <CAS>
517-66-8

> <SYNONYMS>
d-Dicentrine; Eximine; O,N-Dimethyllitseferine

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401092D          

 26 30  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 14 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4103

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC3=CC4=C(OCO4)C=C3C3=C1C(CCN2C)=CC(OC)=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=WSVWKHTVFGTTKJ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.938439715997085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
339.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(20),2,4(8),9,16,18-hexaene

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.0093029640000006

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
339.385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.069079153864139

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
94.71959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nantenine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4103

> <NAME>
Nantenine

> <CAS>
2565-01-7

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401172D          

 25 28  0  0  0  0            999 V2000
    4.9832    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -2.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  7  1  0  0  0  0
 24 13  1  0  0  0  0
 25  7  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4113

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC2=C3C4=C(OCO4)C=C(C(O)=O)C3=C(C=C12)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

> <INCHI_KEY>
InChIKey=BBFQZRXNYIEMAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27237509052989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
341.053551711

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.0153286286666665

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
341.2717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324096413497671

> <JCHEM_PKA_STRONGEST_BASIC>
-4.508673132643244

> <JCHEM_POLAR_SURFACE_AREA>
110.81000000000002

> <JCHEM_REFRACTIVITY>
85.76939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
birthwort

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4113

> <NAME>
Aristolochic acid

> <CAS>
313-67-7

> <SYNONYMS>
3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid; 8-Methoxy-6-nitrophenanthol (3,4-D) 1,3-dioxole-5-carboxylic acid; Aristolochate; Aristolochic acid a; Aristolochic acid-i; Aristolochin

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401212D          

 12 13  0  0  0  0            999 V2000
    1.8179    3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    2.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4124

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=CCCC2CCC1N2

> <INCHI_IDENTIFIER>
InChI=1/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3

> <INCHI_KEY>
InChIKey=SGNXVBOIDPPRJJ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.59302053151166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{9-azabicyclo[4.2.1]non-2-en-2-yl}ethan-1-one

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.1860531283333335

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.11709083444006

> <JCHEM_PKA_STRONGEST_BASIC>
10.214898524857313

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
48.8307

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anatoxin-a

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4124

> <NAME>
Anatoxin a

> <CAS>
64285-06-9

> <TYPES>
Organic Compound; Amine; Ester; Bacterial Toxin; Natural Compound

$$$$

  Mrv0541 08291401222D          

 84 94  0  0  1  0            999 V2000
    2.5529   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7533    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2422   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2945   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517   -3.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960    0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1142   -2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8893    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2904   -2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5479   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643   -0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7207   -2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0708   -0.7239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4687   -3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -2.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1483   -0.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6626   -2.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3736   -1.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5491   -1.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8993   -1.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000   -2.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1216   -2.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1470   -2.2333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6268   -3.5389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7476   -1.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0380   -1.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6640   -0.8680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6502   -2.1101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0635   -1.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4956   -2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5225   -1.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8950   -3.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2900   -0.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8115   -2.0537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5210   -2.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4375   -1.6613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0510   -2.8312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9031   -4.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275   -4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2959   -2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -0.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3855   -2.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1739   -1.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423   -1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9219   -2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -0.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759   -2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0903   -0.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0947   -3.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112   -2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572   -0.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9679   -0.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343   -1.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5606   -1.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242   -1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3213   -2.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9473   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -4.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   -1.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545   -1.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8638   -1.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -1.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173   -0.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508   -1.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6685   -3.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 25  1  2  0  0  0  0
 25 14  1  0  0  0  0
 25 24  1  0  0  0  0
 26  2  1  6  0  0  0
 26 15  1  0  0  0  0
 27  3  1  0  0  0  0
 27 16  2  0  0  0  0
 28 14  1  1  0  0  0
 28 17  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 15  1  0  0  0  0
 32 18  1  0  0  0  0
 32 29  1  0  0  0  0
 33 19  1  0  0  0  0
 34 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 20  1  0  0  0  0
 36 22  1  0  0  0  0
 36 31  1  0  0  0  0
 37 17  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 19  1  0  0  0  0
 42 23  1  0  0  0  0
 43 16  1  0  0  0  0
 44 26  1  0  0  0  0
 44 30  1  0  0  0  0
 45 27  1  0  0  0  0
 45 35  1  0  0  0  0
 46  4  1  1  0  0  0
 46 12  1  0  0  0  0
 46 42  1  0  0  0  0
 47  5  1  6  0  0  0
 47 13  1  0  0  0  0
 47 39  1  0  0  0  0
 48  6  1  6  0  0  0
 48 22  1  0  0  0  0
 48 38  1  0  0  0  0
 49  7  1  6  0  0  0
 49 23  1  0  0  0  0
 49 40  1  0  0  0  0
 50  8  1  6  0  0  0
 50 37  1  0  0  0  0
 50 41  1  0  0  0  0
 51 24  2  0  0  0  0
 37 52  1  1  0  0  0
 53 43  2  0  0  0  0
 54 28  1  0  0  0  0
 54 41  1  0  0  0  0
 55 29  1  0  0  0  0
 55 33  1  0  0  0  0
 56 30  1  0  0  0  0
 56 36  1  0  0  0  0
 57 31  1  0  0  0  0
 57 38  1  0  0  0  0
 58 32  1  0  0  0  0
 58 42  1  0  0  0  0
 59 35  1  0  0  0  0
 59 43  1  0  0  0  0
 60 39  1  0  0  0  0
 60 44  1  0  0  0  0
 61 34  1  0  0  0  0
 61 50  1  0  0  0  0
 62 40  1  0  0  0  0
 62 46  1  0  0  0  0
 63 45  1  0  0  0  0
 63 48  1  0  0  0  0
 64 47  1  0  0  0  0
 64 49  1  0  0  0  0
 65  9  1  0  0  0  0
 66 10  1  0  0  0  0
 26 67  1  1  0  0  0
 28 68  1  6  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  1  0  0  0
 32 72  1  6  0  0  0
 33 73  1  1  0  0  0
 34 74  1  6  0  0  0
 35 75  1  1  0  0  0
 36 76  1  6  0  0  0
 37 77  1  6  0  0  0
 38 78  1  1  0  0  0
 39 79  1  1  0  0  0
 40 80  1  1  0  0  0
 41 81  1  1  0  0  0
 42 82  1  6  0  0  0
 44 83  1  1  0  0  0
 45 84  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4128

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C([H])\[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@]([H])(CC(=C)C=O)C[C@]([H])(O)[C@]4(C)O[C@]3([H])C[C@]2([H])O[C@]2([H])C[C@]3(C)O[C@]4(C)CC[C@]5([H])O[C@]6([H])C[C@]7(C)O[C@]8([H])C(C)=CC(=O)O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C[C@@]([H])(C)[C@@]5([H])O[C@@]4([H])C[C@@]3([H])O[C@@]2(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1

> <INCHI_KEY>
InChIKey=LYTCVQQGCSNFJU-FGRVLNGBSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
101.84756944522499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
894.476556948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C50H70O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.674190557666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
895.0824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.896403465084934

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836735719274277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.307595236702076

> <JCHEM_POLAR_SURFACE_AREA>
155.89999999999998

> <JCHEM_REFRACTIVITY>
230.1165999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-14-yl]methyl}prop-2-enal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4128

> <NAME>
Brevetoxin B

> <CAS>
79580-28-2

> <TYPES>
Organic Compound; Aldehyde; Ether; Ester; Marine Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291401302D          

 17 17  0  0  1  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    1.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    1.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    2.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  1  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
  6 17  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4138

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CN(C)C)CNC(=N)N1OP(O)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=FYXHGVMFJYHPFX-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.80531588983643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
252.098741564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17N4O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(5R)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy}(methoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.6302790026482985

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
252.208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6870397637189227

> <JCHEM_PKA_STRONGEST_BASIC>
9.110959614335302

> <JCHEM_POLAR_SURFACE_AREA>
98.12

> <JCHEM_REFRACTIVITY>
68.2481

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5R)-5-[(dimethylamino)methyl]-2-iminoimidazolidin-1-yl]oxy(methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4138

> <NAME>
Anatoxin-a(s)

> <CAS>
103170-78-1

> <SYNONYMS>
Anatoxin-a(S); Phosphoric acid, mono[(5S)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydro-1H-imidazol-1-yl] monomethyl ester

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Ester; Insecticide; Bacterial Toxin; Natural Compound

$$$$

  Mrv0541 08291401462D          

  3  2  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4148

> <DATABASE_NAME>
t3db

> <SMILES>
CNC

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3

> <INCHI_KEY>
InChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
5.7551323445139815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
45.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylamine

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.19287847166666677

> <ALOGPS_LOGS>
1.06

> <JCHEM_MASS>
45.0837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.522579829086101

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
14.6934

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4148

> <NAME>
Dimethylamine

> <CAS>
124-40-3

> <SYNONYMS>
Dimethylamine anhydrous; Dimethylamine anhydrous (dot); Dimethylamine aqueous solution; Dimethylamine hydrobromide; Dimethylamine solution; N,N-Dimethylamine; N-Methyl-Methanamine; N-Methylmethanamine

> <TYPES>
Organic Compound; Pesticide; Food Toxin; Metabolite; Dye; Uremic Toxin; Household Toxin; Natural Compound; Fungicide

$$$$

  Mrv0541 08291401462D          

  8  7  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4149

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=N)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)

> <INCHI_KEY>
InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.44167652646933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
117.053826483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carbamimidamidoacetic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-3.1262055894355907

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
117.1066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3686966251675314

> <JCHEM_PKA_STRONGEST_BASIC>
12.241335630709775

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
36.718

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycocyamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4149

> <NAME>
Guanidoacetic acid

> <CAS>
352-97-6

> <SYNONYMS>
(carboxymethyl)-Guanidine; 2-[[Amino(imino)methyl]amino]acetate; 2-[[Amino(imino)methyl]amino]acetic acid; a-Guanidinoacetate; a-Guanidinoacetic acid; alpha-Guanidinoacetate; alpha-Guanidinoacetic acid; b-Guanidinoacetate; b-Guanidinoacetic acid; beta-Guanidinoacetate; beta-Guanidinoacetic acid; Betacyamine; Betasyamine; Glycocyamine; Guanidineacetate; Guanidineacetic acid; Guanidinoacetate; Guanidinoacetic acid; Guanidoacetate; Guanidylacetate; Guanidylacetic acid; Guanyl glycine; N-Amidino-Glycine; N-Amidinoglycine; [(aminoiminomethyl)amino]-Acetate; [(aminoiminomethyl)amino]-Acetic acid

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Metabolite; Lachrymator; Uremic Toxin; Natural Compound; Affinity Label

$$$$

  Mrv0541 08291401462D          

 10 11  0  0  0  0            999 V2000
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4150

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.875307725522497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.03851077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9H-purin-6-ol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.005652097666666685

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
136.1115

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4536736041944

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.1405961476628

> <JCHEM_PKA_STRONGEST_BASIC>
0.23029588361497622

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
33.879799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-purin-6-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4150

> <NAME>
Hypoxanthine

> <CAS>
68-94-0

> <SYNONYMS>
1,7-Dihydro-6H-purin-6-one; 1,7-Dihydro-6H-purine-6-one; 1H,7H-Hypoxanthine; 3H-Purin-6-ol; 4-Hydroxy-1H-purine; 6(1H)-Purinone; 6-Hydroxy-1H-purine; 6-Hydroxypurine; 6-Oxopurine; 7H-Purin-6-ol; 9H-Purin-6(1H)-one; 9H-Purin-6-ol; Hypoxanthine enol; Purin-6(1H)-one; Purin-6(3H)-one; Purin-6-ol; Purine-6-ol; Sarcine; Sarkin; Sarkine

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401462D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4151

> <DATABASE_NAME>
t3db

> <SMILES>
CN

> <INCHI_IDENTIFIER>
InChI=1S/CH5N/c1-2/h2H2,1H3

> <INCHI_KEY>
InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8562949268232196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
31.042199165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH5N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanamine

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.6254588653333333

> <ALOGPS_LOGS>
1.07

> <JCHEM_MASS>
31.0571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.08103885499396

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
9.918800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4151

> <NAME>
Methylamine

> <CAS>
74-89-5

> <SYNONYMS>
Aminomethane; Anhydrous methylamine; Carbinamine; Imizin; Mercurialin; Methanamine; Methyl group; Methyl of gamma-N-methylasparagine; Methylamine anhydrous; Methylamine aqueous solution; Methylamine solution; Methylamine solutions; Methylaminen; Metilamine; Metyloamina; MMA; Monomethylamine; N-Methylamine; NMA; NME

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401462D          

 13 14  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4152

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

> <INCHI_KEY>
InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.72632049086429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
175.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.709756098333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
175.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.189363501426207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661850493370194

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
48.4521

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-indole-3-acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4152

> <NAME>
Indoleacetic acid

> <CAS>
87-51-4

> <SYNONYMS>
(1H-Indol-3-yl)-acetate; (1H-Indol-3-yl)-acetic acid; 1H-Indol-3-ylacetate; 1H-Indol-3-ylacetic acid; 1H-Indole-3-acetate; 1H-Indole-3-acetic acid; 2-(1H-Indol-3-yl)acetate; 2-(1H-Indol-3-yl)acetic acid; 2-(3-Indolyl)acetate; 2-(3-Indolyl)acetic acid; 3-(Carboxymethyl)indole; 3-IAA; 3-Indole-Acetic acid; 3-Indoleacetate; 3-Indoleacetic acid; 3-Indolylacetate; 3-Indolylacetic acid; alpha-Indol-3-yl-acetic acid; b-Indoleacetate; b-Indoleacetic acid; b-Indolylacetate; b-Indolylacetic acid; beta-Indole-3-acetic acid; beta-Indoleacetate; beta-Indoleacetic acid; beta-Indolylacetate; beta-Indolylacetic acid; Heteroauxin; Indol-3-ylacetate; Indol-3-ylacetic acid; Indole-3-acetate; Indole-3-acetic acid; Indoleacetate; Indolyl-3-acetate; Indolyl-3-acetic acid; Indolylacetate; Indolylacetic acid; Kyselina 3-indolyloctova; Rhizopin; Rhizopon A; Skatole carboxylate; Skatole carboxylic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Lachrymator; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401472D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4153

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

> <INCHI_KEY>
InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.847162936331287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
136.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.610994105333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
136.1479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.546943579612796

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
37.3656

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ω-phenylacetic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4153

> <NAME>
Phenylacetic acid

> <CAS>
103-82-2

> <SYNONYMS>
2-Phenylacetate; 2-Phenylacetic acid; 2-Phenylethanoate; 2-Phenylethanoic acid; a-Toluate; a-Toluic acid; alpha-Toluate; alpha-Toluic acid; Benzeneacetate; Benzeneacetic acid; Benzylformate; Benzylformic acid; Omega-Phenylacetate; Omega-Phenylacetic acid; Phenylacetate; Phenylethanoate; Phenylethanoic acid; w-Phenylacetate; w-Phenylacetic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401472D          

 13 13  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4154

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(CN)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=SFLSHLFXELFNJZ-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.87078605040411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
169.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6835133951859954

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MASS>
169.1778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652756385089422

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500884650011601

> <JCHEM_PKA_STRONGEST_BASIC>
8.84847263942599

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
44.45569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norepinephrine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4154

> <NAME>
Norepinephrine

> <CAS>
51-41-2

> <SYNONYMS>
(-)-(R)-Norepinephrine; (-)-alpha-(Aminomethyl)protocatechuyl alcohol; (-)-Arterenol; (-)-Noradrenaline; (-)-Norepinephrine; (R)-(-)-Norepinephrine; (R)-4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol; (R)-Noradrenaline; (R)-Norepinephrine; 4-(2-Amino-1-hydroxyethyl)-1,2-benzenediol; 4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol; Adrenor; Aktamin; Arterenol; L-2-Amino-1-(3,4-dihydroxyphenyl)ethanol; L-3,4-Dihydroxyphenylethanolamine; L-alpha-(Aminomethyl)-3,4-dihydroxybenzyl alcohol; L-Arterenol; L-Noradrenaline; L-Norepinephrine; Levarterenol; Levoarterenol; Levonor; Levonoradrenaline; Levonorepinephrine; Levophed; Nor-Epirenan; Noradrenalin; Noradrenaline; Norartrinal; Norepinefrina; Norepinephrinum; Norepirenamine; Sympathin E

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Adrenergic alpha-Agonist; Vasoconstrictor Agent; Sympathomimetic; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 09111411582D          

  8  7  0  0  1  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4156

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=XUJNEKJLAYXESH-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.405322792266647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
121.019749163

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
121.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cysteine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4156

> <NAME>
L-Cysteine

> <CAS>
52-90-4

> <SYNONYMS>
(+)-2-Amino-3-mercaptopropionic acid; (2R)-2-amino-3-mercaptopropanoate; (2R)-2-amino-3-mercaptopropanoic acid; (2R)-2-amino-3-sulfanylpropanoate; (2R)-2-amino-3-sulfanylpropanoic acid; (R)-(+)-cysteine; (R)-2-amino-3-mercapto-Propanoate; (R)-2-amino-3-mercapto-Propanoic acid; (R)-2-Amino-3-mercaptopropanoate; (R)-2-Amino-3-mercaptopropanoic acid; (R)-cysteine; 2-Amino-3-mercaptopropanoate; 2-Amino-3-mercaptopropanoic acid; 2-Amino-3-mercaptopropionate; 2-Amino-3-mercaptopropionic acid; 3-Mercapto-L-Alanine; Acetylcysteine; alpha-Amino-beta-thiolpropionic acid; B-Mercaptoalanine; beta-Mercaptoalanine; Carbocysteine; Cisteina; Cisteinum; Cys; Cystein; Cysteine; Cysteinum; Free cysteine; Half-cystine; L Cysteine; L-(+)-Cysteine; L-2-Amino-3-mercaptopropanoate; L-2-Amino-3-mercaptopropanoic acid; L-2-Amino-3-mercaptopropionic acid; L-Cys; L-Cystein; Polycysteine; Thioserine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Metabolite; Nutraceutical; Uremic Toxin; Household Toxin; Natural Compound; Nutritional Support; Supplement

$$$$

  Mrv0541 09111411582D          

 15 15  0  0  0  0            999 V2000
    1.4996    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -1.9407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0299   -1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.3276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2  10  -1  15   1
M  END
> <DATABASE_ID>
T3D4157

> <DATABASE_NAME>
t3db

> <SMILES>
[K+].[O-]S(=O)(=O)OC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);/q;+1/p-1

> <INCHI_KEY>
InChIKey=MDAWATNFDJIBBD-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.638557103483738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
250.965460236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6KNO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
potassium 1H-indol-3-yl sulfate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.2931291409999999

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
251.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.813693057567004

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8154557521719683

> <JCHEM_POLAR_SURFACE_AREA>
82.22

> <JCHEM_REFRACTIVITY>
47.99550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium indol-3-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4157

> <NAME>
Indican

> <CAS>
1336-79-4

> <SYNONYMS>
(2R,3S,4S,5R,6S)-2- (Hydroxymethyl)-6-(1H-indol -3-yloxy)tetrahydropyran-3,4,5-triol

> <TYPES>
Organic Compound; Ester; Dye; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401472D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4158

> <DATABASE_NAME>
t3db

> <SMILES>
OS(=O)(=O)OC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)

> <INCHI_KEY>
InChIKey=BXFFHSIDQOFMLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.925067855473404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.009578407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H-indol-3-yloxidanesulfonic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
1.2931291409999999

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
213.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.813693057567004

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8154557521719683

> <JCHEM_POLAR_SURFACE_AREA>
79.39

> <JCHEM_REFRACTIVITY>
49.117200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfooxy-1H-indole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4158

> <NAME>
Indoxyl sulfate

> <CAS>
487-94-5

> <SYNONYMS>
1H-Indol-3-yl hydrogen sulfate; 1H-Indol-3-yl hydrogen sulphate; 3-Indoxyl sulfate; 3-Indoxyl sulphate; 3-Indoxylsulfuric acid; Indol-3-ol; Indol-3-yl sulfate; Indol-3-yl sulphate; Indoxyl sulfic acid; Indoxyl sulphate; Indoxyl sulphic acid; Indoxylsulfuric acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401472D          

 14 15  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4160

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.04584233170094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-1,4-dihydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.5775564513333333

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
189.1675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.430451481237121

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1660666326673232

> <JCHEM_PKA_STRONGEST_BASIC>
-4.369517156660835

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
52.32400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acid, kynurenic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4160

> <NAME>
Kynurenic acid

> <CAS>
492-27-3

> <SYNONYMS>
2-Carboxy-4-hydroxyquinoline; 4-Hydroxy-2-Quinolinecarboxylic acid; 4-Hydroxy-Quinaldate; 4-Hydroxy-Quinaldic acid; 4-Hydroxyquinaldate; 4-Hydroxyquinaldic acid; 4-Hydroxyquinaldinate; 4-Hydroxyquinaldinic acid; 4-Hydroxyquinoline-2-carboxylate; 4-Hydroxyquinoline-2-carboxylic acid; Kynurenate; Quinurenic acid

> <TYPES>
Organic Compound; Amide; Ester; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4161

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CCS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

> <INCHI_KEY>
InChIKey=FFFHZYDWPBMWHY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.53931147467802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
135.035399227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-2.5764673824810185

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
135.185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279400411474743

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.458553724459435

> <JCHEM_PKA_STRONGEST_BASIC>
9.413365429707895

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
32.935

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homocysteine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4161

> <NAME>
Homocysteine

> <CAS>
454-29-5

> <SYNONYMS>
(+-)-homocysteine; (S)-2-amino-4-mercapto-Butanoate; (S)-2-amino-4-mercapto-Butanoic acid; 2-Amino-4-mercapto-Butanoate; 2-Amino-4-mercapto-Butanoic acid; 2-Amino-4-mercapto-Butyric acid; 2-Amino-4-mercapto-DL-Butyrate; 2-Amino-4-mercapto-DL-Butyric acid; 2-Amino-4-mercaptobutyric acid; 2-Amino-4-sulfanylbutanoate; 2-Amino-4-sulfanylbutanoic acid; D,L-Homocysteine; DL-2-amino-4-mercapto-Butyric acid; DL-2-Amino-4-mercaptobutyric acid; DL-Homocysteine; DL-homocysteine (free base); HCY; Homo-CYS; L-2-Amino-4-mercapto-Butyric acid; L-Homocysteine; Usaf B-12

> <TYPES>
Organic Compound; Amine; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

 18 19  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4162

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(O)C(O)C1=NC2=C(NC(=N)N=C2O)N=C1

> <INCHI_IDENTIFIER>
InChI=1/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)

> <INCHI_KEY>
InChIKey=BMQYVXCPAOLZOK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.283868178608405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
253.081103865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)propane-1,2,3-triol

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.0559856463333332

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
253.2147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.479088213124104

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.252672573567228

> <JCHEM_PKA_STRONGEST_BASIC>
2.1432767339928604

> <JCHEM_POLAR_SURFACE_AREA>
154.94

> <JCHEM_REFRACTIVITY>
70.6913

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-2-imino-1H-pteridin-6-yl)propane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4162

> <NAME>
Neopterin

> <CAS>
2009-64-5

> <SYNONYMS>
6-(D-Erythro-1,2,3-Trihydroxypropyl)pterin; 6-D-Erythro-Neopterin; D-Erythro-Neopterin; D-Neopterin; Neopterine; [S-(R*,S*)]-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on; [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one; [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4163

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-4(2)3/h1-3H3

> <INCHI_KEY>
InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
7.638473606058744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
59.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethylamine

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.19016946566666637

> <ALOGPS_LOGS>
1.04

> <JCHEM_MASS>
59.1103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.57376321286538

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
19.9881

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4163

> <NAME>
Trimethylamine

> <CAS>
75-50-3

> <SYNONYMS>
Dimethylmethaneamine; N,N-Dimethyl-Methanamine; N-Trimethylamine; TMA; Trimethylamine anhydrous; Trimethylamine aqueous solution

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4164

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3

> <INCHI_KEY>
InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.324058961803143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
75.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylmethanamine oxide

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-0.9342057176666667

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MASS>
75.1097

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.655255313000588

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
22.033

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylamine-n-oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4164

> <NAME>
Trimethylamine N-oxide

> <CAS>
1184-78-7

> <SYNONYMS>
N,N-Dimethylmethanamine N-oxide; TMA-oxide; TMAO; Trimethylamine oxide; Trimethylamine-N-oxide; Triox

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4165

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

> <INCHI_KEY>
InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288422687912767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobenzoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.4519027699999998

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
137.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.44069433947566

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.892673611619122

> <JCHEM_PKA_STRONGEST_BASIC>
1.9474348350285466

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4165

> <NAME>
2-Aminobenzoic acid

> <CAS>
118-92-3

> <SYNONYMS>
1-Amino-2-carboxybenzene; 2-Amino-Benzoate; 2-Amino-Benzoic acid; 2-Aminobenzoate; 2-Aminophenylacetate; 2-Aminophenylacetic acid; 2-Carboxyaniline; Anthranate; Anthranic acid; Anthranilate; Anthranilic acid; Anthranilic acid gr; Carboxyaniline; H-2-Abz-OH; Kyselina anthranilova; Kyselina O-aminobenzoova; O-Amino-Benzoate; O-Amino-Benzoic acid; O-Aminobenzoate; O-Aminobenzoic acid; O-Anthranilate; O-Anthranilic acid; O-Carboxyaniline; Ortho-amidobenzoate; Ortho-amidobenzoic acid; Ortho-aminobenzoate; Ortho-aminobenzoic acid; Vitamin L; Vitamin L1

> <TYPES>
Organic Compound; Amine; Amide; Ester; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

 14 13  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4166

> <DATABASE_NAME>
t3db

> <SMILES>
NCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2

> <INCHI_KEY>
InChIKey=PFNFFQXMRSDOHW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.69012501804287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.215746852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H26N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.4540076160000006

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
202.3402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
11.099251803165696

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
62.5582

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spermine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4166

> <NAME>
Spermine

> <CAS>
71-44-3

> <SYNONYMS>
1,5,10,14-Tetraazatetradecane; 4,9-Diaza-1,12-dodecanediamine; 4,9-Diazadodecamethylenediamine; 4,9-Diazadodecane-1,12-diamine; Diaminopropyl-tetramethylenediamine; Diaminopropyltetramethylenediamine; Gerontine; Musculamine; N,N'-Bis(3-aminopropyl)-1,4-Butanediamine; N,N'-Bis(3-aminopropyl)-1,4-tetramethylenediamine; N,N'-Bis(3-aminopropyl)butane-1,4-diamine; N1,N4-bis(3-aminopropyl)-1,4-butanediamine; Neuridine; Spermin; Spermine dihydrate; Spermine puriss; SPM

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Uremic Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 08291401482D          

 10  9  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4167

> <DATABASE_NAME>
t3db

> <SMILES>
NCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

> <INCHI_KEY>
InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.800030857976097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
145.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H19N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)(3-aminopropyl)amine

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.1495639400000002

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MASS>
145.2459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.896730524078121

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
44.96839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spermidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4167

> <NAME>
Spermidine

> <CAS>
124-20-9

> <SYNONYMS>
1,5,10-Triazadecane; 1,8-Diamino-4-azaoctane; 4-Azaoctamethylenediamine; 4-Azaoctane-1,8-diamine; Aminopropylbutandiamine; N-(3-Aminopropyl)-1,4-butane-diamine; N-(3-Aminopropyl)-1,4-butanediamine; N-(3-Aminopropyl)-1,4-diamino-butane; N-(3-Aminopropyl)-1,4-diaminobutane; N-(3-Aminopropyl)-4-aminobutylamine; N-(3-aminopropyl)butane-1,4-diamine; N-(4-Aminobutyl)-1,3-diaminopropane; N-(gamma-Aminopropyl)tetramethylenediamine; SPD; Spermidin

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

  6  5  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4169

> <DATABASE_NAME>
t3db

> <SMILES>
NCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

> <INCHI_KEY>
InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.070241676529022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
88.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,4-diamine

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.845120264

> <ALOGPS_LOGS>
0.43

> <JCHEM_MASS>
88.1515

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.505115467408618

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
27.378600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
putrescine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4169

> <NAME>
Putrescine

> <CAS>
110-60-1

> <SYNONYMS>
1,4-Butanediamine; 1,4-Butanediammonium; 1,4-Butylenediamine; 1,4-Diaminobutane; 1,4-Tetramethylenediamine; Butylenediamine; Putrescin; Tetramethyldiamine; Tetramethylenediamine

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

  5  4  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4170

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)

> <INCHI_KEY>
InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.567939651419714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
73.063997239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylguanidine

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-0.9592296159999999

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
73.0971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.776746351525006

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
30.6334

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylguanidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4170

> <NAME>
Methylguanidine

> <CAS>
471-29-4

> <SYNONYMS>
1-Methylguanidine; Methylguanidin; MGX; Monomethyl guanidin; Monomethylguanidine; N-Methylguanidine; N1-Methylguanidine

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401492D          

 15 14  0  0  1  0            999 V2000
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  1  1  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4171

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCNC(=N)N(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.916391713765307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(1,1-dimethylcarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-2.606556698532818

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
202.2541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5396655477469476

> <JCHEM_PKA_STRONGEST_BASIC>
12.807896845547079

> <JCHEM_POLAR_SURFACE_AREA>
102.44000000000001

> <JCHEM_REFRACTIVITY>
63.992399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-(1,1-dimethylcarbamimidamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4171

> <NAME>
Asymmetric dimethylarginine

> <CAS>
30315-93-6

> <SYNONYMS>
2-Amino-5-(amino-dimethylamino-methylidene)amino-pentanoate; 2-Amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid; ADMA; Dimethyl-L-arginine; Guanidino-n,n-dimethylarginine; N(5)-((Dimethylamino)iminomethyl)-L-ornithine; N(5)-[(dimethylamino)(imino)methyl]-L-ornithine; N(g),N(g)-dimethyl-l-arginine; N(g),N(g)-dimethylarginine; N(g)-dimethylarginine; N(G1),N(G1)-Dimethylarginine; N(Omega),N(omega)-dimethyl-L-arginine; NG,NG-Dimethyl-L-arginine; NG,NG-dimethylarginine; NG-dimethylarginine; Nomega,Nomega'-Dimethyl-L-arginine

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Enzyme Inhibitor; Metabolite; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401492D          

 23 25  0  0  1  0            999 V2000
   -1.1831   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -4.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540   -4.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -3.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  6  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
  3 17  1  1  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
  3 21  1  6  0  0  0
  4 22  1  1  0  0  0
  5 23  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4175

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C(O)=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
InChIKey=HCAJQHYUCKICQH-VPENINKCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.035528742874252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
283.091668551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purine-6,8-diol

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-0.7285471886666668

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
283.2407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.614696775059581

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.766099376799791

> <JCHEM_PKA_STRONGEST_BASIC>
5.363799321382247

> <JCHEM_POLAR_SURFACE_AREA>
156.21

> <JCHEM_REFRACTIVITY>
75.1457

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-oxo-2'-deoxyguanosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4175

> <NAME>
8-Hydroxy-deoxyguanosine

> <CAS>
88847-89-6

> <SYNONYMS>
7,8-Dihydro-8-oxo-2'-deoxyguanosine; 7,8-Dihydro-8-oxodeoxyguanosine; 8-Hydroxy-2'-deoxyguanosine; 8-Hydroxy-2'deoxyguanosine; 8-Hydroxy-2-deoxyguanosine; 8-Hydroxydeoxy-guanosine; 8-Hydroxydeoxyguanine; 8-Hydroxydeoxyguanosine; 8-OHdG; 8-Oxo-7,8-dihydro-2'-deoxyguanosine; 8-Oxo-7,8-dihydrodeoxyguanosine; 8-Oxo-dG; 8-Oxodg; Oh8dG

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401492D          

 15 14  0  0  1  0            999 V2000
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  1  1  0  0  0
 10  1  1  4  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4176

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCNC(NC)=NC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=HVPFXCBJHIIJGS-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.021614377575276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
202.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(1,2-dimethylcarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.654929684285306

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
202.2541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.539728449992131

> <JCHEM_PKA_STRONGEST_BASIC>
12.401054141729821

> <JCHEM_POLAR_SURFACE_AREA>
99.74

> <JCHEM_REFRACTIVITY>
53.17949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-(1,2-dimethylcarbamimidamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4176

> <NAME>
Symmetric dimethylarginine

> <CAS>
30344-00-4

> <SYNONYMS>
Guanidino-N(1),N(2)-dimethylarginine; N(G1),N(G2)-Dimethylarginine; N,N'-Dimethylarginine; N5-((methylamino)(methylimino)methyl)-L-Ornithine; N5-(N,N'-dimethylamidino)-L-Ornithine; N5-[bis(methylamino)methylene]-L-Ornithine; NG,N'G-Dimethyl-L-arginine; NG,N'G-dimethylarginine; NG,NG'-dimethylarginine; SDMA

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401492D          

 29 30  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4506    5.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756    5.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    4.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    6.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    5.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    5.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    4.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    5.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    5.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  1  0  0  0
 20  8  1  4  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  2  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 11 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4177

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCCN1C=CC=C2NC(=NCCC[C@]([H])(N)C(O)=O)N=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=AYEKKSTZQYEZPU-RYUDHWBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62427891067536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
378.20155335

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-(2-{[(4S)-4-amino-4-carboxybutyl]imino}-1H,2H,4H-imidazo[4,5-b]pyridin-4-yl)hexanoic acid

> <ALOGPS_LOGP>
-3.14

> <JCHEM_LOGP>
-8.330851373606725

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
378.4261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.1003636363131792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6090689287401423

> <JCHEM_PKA_STRONGEST_BASIC>
15.000002233408603

> <JCHEM_POLAR_SURFACE_AREA>
166.62999999999997

> <JCHEM_REFRACTIVITY>
100.37669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentosidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4177

> <NAME>
Pentosidine

> <CAS>
124505-87-9

> <SYNONYMS>
(2S)-2-amino-6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)hexanoic acid; 6-(2-{[(4S)-4-Amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)-L-norleucine

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

 11 11  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4178

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C=C(C=CC1=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

> <INCHI_KEY>
InChIKey=JLQSXXWTCJPCBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.893642773292878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6-oxo-1,6-dihydropyridine-3-carboximidic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-2.9565076604501366

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
152.1506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.575517725323655

> <JCHEM_PKA_STRONGEST_BASIC>
12.20998508203917

> <JCHEM_POLAR_SURFACE_AREA>
64.39

> <JCHEM_REFRACTIVITY>
51.7

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-6-oxopyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4178

> <NAME>
N1-Methyl-2-pyridone-5-carboxamide

> <CAS>
701-44-0

> <SYNONYMS>
1-Methyl-5-carboxylamide-2-pyridone; N'-Methyl-2-pyridone-5-carboxamide; N'Methyl-2-pyridone-5-carboxamide; N(1)-Methyl-2-pyridone-5-carboxamide; N-Methyl-2-pyridone-5-carboxamide

> <TYPES>
Organic Compound; Amide; Ester; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4179

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C=CC(=O)C(=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)

> <INCHI_KEY>
InChIKey=KTLRWTOPTKGYQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.873572220802489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-oxo-1,4-dihydropyridine-3-carboximidic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.3882026511727767

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
152.1506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1566099947592647

> <JCHEM_PKA_STRONGEST_BASIC>
11.938902174718477

> <JCHEM_POLAR_SURFACE_AREA>
64.39

> <JCHEM_REFRACTIVITY>
51.7442

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-oxopyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4179

> <NAME>
N1-Methyl-4-pyridone-3-carboxamide

> <CAS>
769-49-3

> <SYNONYMS>
1-Methyl-4-pyridone-3-carboxamide; 1-Methyl-4-pyridone-5-carboxamide; 3-(Aminocarbonyl)-1-methyl-4(1H)-pyridone; 5-Aminocarbonyl-1-methyl-4(1H)-pyridone; N'-Methyl-4-pyridone-5-carboxamide; N1-Methyl-4-pyridone-5-carboxamide

> <TYPES>
Organic Compound; Amide; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4180

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C=O)=C(\[H])C(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+

> <INCHI_KEY>
InChIKey=JVJFIQYAHPMBBX-FNORWQNLNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.67963300356952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxynon-2-enal

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7529982929999997

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
156.2221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.8565322575265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8615527905579086

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.559999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-4-hydroxy-2-nonenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4180

> <NAME>
4-Hydroxynonenal

> <CAS>
75899-68-2

> <SYNONYMS>
4-Hydroxy-2,3-nonenal; 4-Hydroxy-2-Nonenal; 4-Hydroxynon-2-enal; trans-4-Hydroxy-2-nonenal

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4181

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

> <INCHI_KEY>
InChIKey=JARKCYVAAOWBJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.324673284899266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanal

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6522798753333334

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
100.1589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.788839028560098

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305972130752

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.1482

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4181

> <NAME>
Hexanal

> <CAS>
66-25-1

> <SYNONYMS>
Caproaldehyde; Caproic aldehyde; Capronaldehyde; Hexaldehyde; Hexanaldehyde; Hexylaldehyde; N-Caproaldehyde; N-Hexanal; N-Hexylaldehyde

> <TYPES>
Organic Compound; Aldehyde; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4182

> <DATABASE_NAME>
t3db

> <SMILES>
O=CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2

> <INCHI_KEY>
InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.41918993870479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.021129372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedial

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.6483497730000001

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
72.0627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.681544640809551

> <JCHEM_PKA_STRONGEST_BASIC>
-6.809543765546642

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.137

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4182

> <NAME>
Malondialdehyde

> <CAS>
542-78-9

> <SYNONYMS>
1,3-Propanedial; 1,3-Propanedialdehyde; 1,3-Propanedione; Malonaldehyde; Malonic aldehyde; Malonic dialdehyde; Malonodialdehyde; Malonyldialdehyde; MDD; Propanedial

> <TYPES>
Organic Compound; Disinfectant; Pollutant; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

 11 10  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4183

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

> <INCHI_KEY>
InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.63347138805694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
156.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decanal

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.4305545353333335

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
156.2652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785514020424962

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.5522

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4183

> <NAME>
Decanal

> <CAS>
112-31-2

> <SYNONYMS>
1-Decanal; 1-Decanal(mixed isomers); 1-Decyl aldehyde; Aldehyde c10; C-10 Aldehyde; Capraldehyde; Capric aldehyde; Caprinaldehyde; Caprinic aldehyde; Decaldehyde; Decanaldehyde; Decyl aldehyde; Decylic aldehyde; N-Decaldehyde; N-Decanal; N-Decanal (capric aldehyde); N-Decyl aldehyde

> <TYPES>
Organic Compound; Aldehyde; Food Toxin; Metabolite; Fragrance Toxin; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4184

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
InChIKey=WGNAKZGUSRVWRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.124569432723426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.014329434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
1.7077885373333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
188.201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0403797360664067

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
43.07190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4184

> <NAME>
p-Cresol sulfate

> <CAS>
3233-58-7

> <SYNONYMS>
4-Cresol sulfate; 4-Cresol sulphate; Mono(4-methylphenyl) Sulfate; P-Cresol sulfate; P-Cresol sulfic acid; p-Cresol sulphate; P-Cresol sulphate; P-Cresol sulphic acid; p-Cresyl sulfate; p-Cresyl sulphate; p-Cresyl-sulfate; p-Cresyl-sulphate; p-Cresylsulfate; p-Cresylsulphate; p-Tolyl sulfate (6CI,7CI); p-Tolyl sulphate (6CI,7CI); Para-Cresol sulfate; Para-Cresol sulphate; Sulfuric acid mono(p-tolyl) ester (8CI)

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401502D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4185

> <DATABASE_NAME>
t3db

> <SMILES>
CCN

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
5.750125074762057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
45.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanamine

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2686509106666667

> <ALOGPS_LOGS>
0.90

> <JCHEM_MASS>
45.0837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.22618709835776

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
14.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4185

> <NAME>
Ethylamine

> <CAS>
75-04-7

> <SYNONYMS>
1-Aminoethane; Aethylamine; Aminoethane; Ethanamine; Ethyl amine; ETHYLAMINE; Ethylamine solution; Etilamina; Etyloamina; Monoethylamine

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 11 10  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4186

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCC)=C(/[H])C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6-

> <INCHI_KEY>
InChIKey=LVBXEMGDVWVTGY-SREVYHEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.417033150089631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
126.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-oct-2-enal

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.539240695

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
126.1962

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.44349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-enal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4186

> <NAME>
2-Octenal

> <CAS>
2363-89-5

> <SYNONYMS>
FEMA 3215; Oct-2-enal

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 12 11  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4187

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCCC)=C(/[H])C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-

> <INCHI_KEY>
InChIKey=BSAIUMLZVGUGKX-FPLPWBNLSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.764919851135524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
140.120115134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-non-2-enal

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.9838093600000004

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
140.2227

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20379293601586

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.04449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-non-2-enal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4187

> <NAME>
2-Nonenal

> <CAS>
2463-53-8

> <SYNONYMS>
2-Nonen-1-al; 3-Hexyl-2-propenal; 3-Hexyl-acrolein; 3-Hexylacrolein; alpha-Nonenyl aldehyde; beta-Hexylacrolein; Heptylideneacetaldehyde; Non-2-enal

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

  9  8  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4189

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCC)=C(\[H])C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

> <INCHI_KEY>
InChIKey=MBDOYVRWFFCFHM-SNAWJCMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.5724806068445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
98.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hex-2-enal

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.650103365

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
98.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201821978414376

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.2415

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-hexenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4189

> <NAME>
2-Hexenal

> <CAS>
505-57-7

> <SYNONYMS>
2-Hexen-1-al; 3-Propyl acrolein; 3-Propylacrolein; beta-Propyl acrolein; beta-Propylacrolein; FEMA 2560; Hex-2-en-1-al; Hex-2-enal; Hexenal; Hexylenic aldehyde

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4192

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

> <INCHI_KEY>
InChIKey=GYHFUZHODSMOHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.56363371636867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonanal

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.985985870333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
142.2386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785514035703514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.9512

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonanal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4192

> <NAME>
Nonanal

> <CAS>
124-19-6

> <SYNONYMS>
1-Nonaldehyde; 1-Nonanal; 1-Nonyl aldehyde; C-9 aldehyde; n-Nonaldehyde; n-Nonan-1-al; n-Nonanal; Nonaldehyde; Nonanaldehyde; Nonanoic aldehyde; Nonoic aldehyde; Nonyl aldehyde; Nonylaldehyde; Nonylic aldehyde; Pelargonaldehyde; Pelargonic aldehyde; Pergonal

> <TYPES>
Organic Compound; Aldehyde; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 14 13  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4193

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C=O)=C(\[H])C(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h6,8-10,12H,2-5,7H2,1H3/b8-6+

> <INCHI_KEY>
InChIKey=HDQZDHGXJUBNIK-SOFGYWHQNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.635963134923816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-hydroxydec-2-enal

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.197566958

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
170.2487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.856532062037353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861552876064862

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.161

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-hydroxydec-2-enal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4193

> <NAME>
4-Hydroxydecenal

> <CAS>
73529-64-3

> <SYNONYMS>
4-hydroxy-2-decenal, (E)-4-hydroxydec-2-enal, AC1O5SRA (PubChem)

> <TYPES>
Organic Compound; Ester; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 10  9  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4194

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C=O)=C(\[H])C(O)CC

> <INCHI_IDENTIFIER>
InChI=1/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+

> <INCHI_KEY>
InChIKey=JYTUBIHWMKQZRB-ONEGZZNKNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.386365327375112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
114.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxyhex-2-enal

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.4192922979999999

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MASS>
114.1424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86556033954091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8576039074848056

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.757

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyhexenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4194

> <NAME>
4-Hydroxyhexanal

> <CAS>
109710-36-3

> <SYNONYMS>
4-Hydroxy-2-hexenal; (e)-4-hydroxyhex-2-enal; (e)-4-hydroxy-2-hexenal (pubchem)

> <TYPES>
Organic Compound; Aldehyde; Ester; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4195

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C=O)=C(\[H])C(O)CCCC

> <INCHI_IDENTIFIER>
InChI=1/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3/b6-4+

> <INCHI_KEY>
InChIKey=PYWFGGNTBVBZAT-GQCTYLIANA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.463860972585977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
142.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxyoct-2-enal

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.3084296279999998

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
142.1956

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.856545907652034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8615468199930003

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.958999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-octenal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4195

> <NAME>
4-Hydroxyoctenal

> <CAS>
17449-15-9

> <SYNONYMS>
4-Hydroxy-2-octenal; 2-OCTENAL (PubChem)

> <TYPES>
Organic Compound; Aldehyde; Ester; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 12 11  0  0  0  0            999 V2000
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4196

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=N)NCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

> <INCHI_KEY>
InChIKey=ARBHXJXXVVHMET-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.551656854342475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
173.080041233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-carbamimidamido-2-oxopentanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.311300666155779

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
173.1698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.43320161451545

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0057021700958004

> <JCHEM_PKA_STRONGEST_BASIC>
12.378834655006898

> <JCHEM_POLAR_SURFACE_AREA>
116.27000000000001

> <JCHEM_REFRACTIVITY>
51.5184

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoarginine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4196

> <NAME>
Alpha-keto-delta-guanidinovaleric acid

> <CAS>
3715-10-4

> <TYPES>
Organic Compound; Amine; Amide; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 17 17  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4197

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1=C(C)C(C(O)=O)=C(CCC(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=WMCQWXZMVIETAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.233316035362424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.099773622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.2975586346666668

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
240.2524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.784928744858863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8672045038815366

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9255026886996687

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
61.0836

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4197

> <NAME>
3-Carboxy-4-methyl-5-propyl-2-furan-propanoic acid

> <CAS>
86879-39-2

> <SYNONYMS>
3-Carboxy-4-methyl-5-propyl-2-furan-propanoate; U(3,3)

> <TYPES>
Organic Compound; Ester; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401522D          

 14 13  0  0  0  0            999 V2000
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4198

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CCCCNCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=NUXSIDPKKIEIMI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.207122857673014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
204.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(carboxymethyl)amino]hexanoic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-5.533776904144873

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
204.2236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5068697826883715

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6051481211176375

> <JCHEM_PKA_STRONGEST_BASIC>
10.597717437593165

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
48.668699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(6)-carboxymethyllysine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4198

> <NAME>
N(6)-Carboxymethyllysine

> <CAS>
5746-04-3

> <TYPES>
Organic Compound; Amine; Food Toxin; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401522D          

 14 14  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4199

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CC1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)

> <INCHI_KEY>
InChIKey=WTDRDQBEARUVNC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.066486533570966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
197.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-1.7921814507627933

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
197.1879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686049362161093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.650696949850563

> <JCHEM_PKA_STRONGEST_BASIC>
9.055027392905787

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
49.0781

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4'-dihydroxyphenylalanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4199

> <NAME>
Dihydroxyphenylalanine

> <CAS>
63-84-3

> <SYNONYMS>
DL-DOPA; DL-Dioxyphenylalanine; 63-84-3; 3-Hydroxytyrosine; 3,4-Dihydroxy-DL-phenylalanine; 3-Hydroxy-DL-tyrosine (PubChem)

> <TYPES>
Organic Compound; Amine; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401522D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4202

> <DATABASE_NAME>
t3db

> <SMILES>
NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)

> <INCHI_KEY>
InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.677853186056593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
61.016378345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.5568912479999999

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
61.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9193795751141347

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
11.3204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbamic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4202

> <NAME>
Carbamic acid

> <CAS>
463-77-4

> <SYNONYMS>
Aminoformate; Aminoformic acid; Carbamate; Carbamate ion; Chlorphenesin carbamate; Maolate

> <TYPES>
Organic Compound; Pesticide; Amine; Insecticide; Food Toxin; Metabolite; Cigarette Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291401522D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4203

> <DATABASE_NAME>
t3db

> <SMILES>
O1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H

> <INCHI_KEY>
InChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.681379342285891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
68.02621475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1134913363333334

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
68.074

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8661819290097568

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
18.5714

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4203

> <NAME>
Furan

> <CAS>
110-00-9

> <SYNONYMS>
1,4-Epoxy-1,3-butadiene; Divinylene oxide; Furane; Furfuran; Oxacyclopentadiene; Oxole; Tetrole

> <TYPES>
Organic Compound; Solvent; Metabolite; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291401522D          

  8  7  0  0  0  0            999 V2000
    0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4204

> <DATABASE_NAME>
t3db

> <SMILES>
CN(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3

> <INCHI_KEY>
InChIKey=HAWPXGHAZFHHAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.840602122434015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
155.026854771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11Cl2N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-chloroethyl)(methyl)amine

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5191491536666664

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
156.054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.075351573449495

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
38.6747

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mechlorethamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4204

> <NAME>
Mechlorethamine

> <CAS>
51-75-2

> <SYNONYMS>
2,2'-dichloro-N-methyldiethylamine; beta,Beta'-dichlorodiethyl-N-methylamine; Bis(2-chloroethyl)methylamine; Bis(beta-chloroethyl)methylamine; Chlorethazine; Chlormethine; HN2; MBA; Mechloroethamine; Mecloretamina; Methylbis(2-chloroethyl)amine; Methylbis(beta-chloroethyl)amine; Mustargen; Mustine; N-methyl-bis(2-chloroethyl)amine; N-Methyl-bis(beta-chloroethyl)amine; Nitrogen mustard; Valchlor; β,β'-dichlorodiethyl-N-methylamine

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Alkylating Agent; Metabolite; Antineoplastic Agent, Alkylating; Cigarette Toxin; Synthetic Compound; Chemical Warfare Agent; Irritant

$$$$

  Mrv0541 08291401522D          

  3  3  0  0  0  0            999 V2000
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4207

> <DATABASE_NAME>
t3db

> <SMILES>
C1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O/c1-2-3-1/h1-2H2

> <INCHI_KEY>
InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.419671182474793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
44.02621475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxirane

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.04697550833333336

> <ALOGPS_LOGS>
0.82

> <JCHEM_MASS>
44.0526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154792712283973

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
11.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4207

> <NAME>
Ethylene Oxide

> <CAS>
75-21-8

> <SYNONYMS>
1,2-Epoxyaethan; 1,2-Epoxyethane; Aethylenoxid; alpha,beta-Oxidoethane; Amprolene; Anprolene; Anproline; D.E.R. 732 Epoxy resin; D.E.R. 736 Epoxy resin; Dihydro-Oxirene; Dihydrooxirene; Dimethylene oxide; E.O.; Epoxyethane; Ethene oxide; Ethox; Ethyleenoxide; Ethylene oxide; Ethylene oxide, 8CI; ETO; Etylenu tlenek; FEMA 2433; Merpol; Oxacyclopropane; Oxide, ethylene; Oxidoethane; Oxiraan; Oxiran; Oxirane; Oxyfume; Oxyfume 12; Polypropylene glycol, (chloromethyl)oxirane polymer; Qazi-ketcham; Sterilizing gas ethylene oxide 100%; T-Gas

> <TYPES>
Organic Compound; Ether; Pollutant; Food Toxin; Flavouring Agent; Metabolite; Cigarette Toxin; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 08291401532D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4209

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

> <INCHI_KEY>
InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.738703508065702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
59.037113787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanimidic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-2.8556005156707807

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
59.0672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.14210692951829884

> <JCHEM_PKA_STRONGEST_BASIC>
14.014245804261144

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
25.4025

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4209

> <NAME>
Acetamide

> <CAS>
60-35-5

> <SYNONYMS>
Acetic acid amide; Acetimidic acid; ACM; Amid kyseliny octove; CH3CONH2; Ethanamide; Methanecarboxamide

> <TYPES>
Organic Compound; Pollutant; Food Toxin; Plant Toxin; Metabolite; Cigarette Toxin; Natural Compound

$$$$

  Mrv0541 08291401532D          

 12 13  0  0  0  0            999 V2000
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4212

> <DATABASE_NAME>
t3db

> <SMILES>
C=CCC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

> <INCHI_KEY>
InChIKey=ZMQAAUBTXCXRIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.241795367942885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.6950500166666664

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
162.1852

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.741508932190474

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
46.11220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sassafras

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4212

> <NAME>
Safrole

> <CAS>
94-59-7

> <SYNONYMS>
(allyldioxy)benzene methylene ether; (E)5-1-Propenyl]-1,3-benzodioxole; 1, 2-(Methylenedioxy)-4-allylbenzene; 1,2-Methylenedioxy-4-allyl-Benzene; 1-Allyl,3,4-methylenedioxy benzene; 3, 4-(Methylenedioxy)allylbenzene; 3,4-Methylenedioxy-allybenzene; 3,4-Methylenedioxyallylbenzene; 3-(3,4-Methylenedioxyphenyl)prop-1-ene; 4-Allyl-1, 2-(methylenedioxy)benzene; 4-Allyl-1,2-(methylenedioxy)benzene, 8CI; 4-Allylpyrocatechol formaldehyde acetal; 4-Propenylcatechol methylene ether; 5-(2-Propenyl)-1,3-benzodioxole, 9CI; 5-Allyl-1,3-benzodioxolerlet DS Base; 5-prop-2-enyl-1,3-benzodioxole; Allylcatechol methylene ether; Allyldioxybenzene methylene ether; Allylpyrocatechol methylene ether; M-Allylpyrocatechin methylene ether; Shikimol; Shikomol

> <TYPES>
Organic Compound; Pesticide; Insecticide; Food Toxin; Plant Toxin; Metabolite; Cigarette Toxin; Natural Compound

$$$$

  Mrv0541 08291401532D          

 11 12  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4213

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2

> <INCHI_KEY>
InChIKey=JBIJLHTVPXGSAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.06190516374202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
143.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalen-2-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1337966186666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
143.1852

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.2545589383855145

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
47.208600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β naphthylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4213

> <NAME>
2-Aminonaphthalene

> <CAS>
91-59-8

> <SYNONYMS>
2-Amino-naphthalene; 2-Aminonaftalen; 2-Naftilamina; 2-Naftylamin; 2-Naftylamine; 2-Naphthalamine; 2-Naphthalenamine; 2-Naphthylamin; 2-Naphthylamine; 6-Naphthylamine; beta-Naftalamin; beta-Naftilamina; beta-Naftylamin; beta-Naftyloamina; beta-Naphthylamin; beta-Naphthylamine; BNA; Fast Scarlet Base B; Naphthalen-2-amine; RCRA waste number U168; USAF CB-22

> <TYPES>
Organic Compound; Amine; Metabolite; Uremic Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291401532D          

 13 14  0  0  0  0            999 V2000
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4215

> <DATABASE_NAME>
t3db

> <SMILES>
O=NN1CCCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2

> <INCHI_KEY>
InChIKey=XKABJYQDMJTNGQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.127519060420234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
177.090211989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-nitrosopyrrolidin-2-yl)pyridine

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.0109790493333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
177.2031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.786847453716268

> <JCHEM_POLAR_SURFACE_AREA>
45.56

> <JCHEM_REFRACTIVITY>
49.71739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosonornicotine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4215

> <NAME>
N'-nitrosonornicotine

> <CAS>
16543-55-8

> <SYNONYMS>
NNN

> <TYPES>
Organic Compound; Amine; Metabolite; Cigarette Toxin; Synthetic Compound

$$$$

  Mrv0541 09111411582D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4216

> <DATABASE_NAME>
t3db

> <SMILES>
O=N(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
InChIKey=LQNUZADURLCDLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.223703646931813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
123.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrobenzene

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.9132300053333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
123.1094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.685807295774163

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
33.3827

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrobenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4216

> <NAME>
Nitrobenzene

> <CAS>
98-95-3

> <SYNONYMS>
4-Hydroxynitrobenzene; Essence of Mirbane; Essence of Myrbane; Hydroxy(phenyl)azane oxide; Mirbane oil; Niphen; Nitro-Benzene; Nitrobenzeen; Nitrobenzen; Nitrobenzol; Nitrobenzol, liquid(DOT); Oil of Mirbane; Oil of Myrbane; p-Nitrophenol; PNP; Pnp, p-nitrophenol; Rcra waste number U169

> <TYPES>
Organic Compound; Solvent; Pesticide; Explosive Agent; Pollutant; Metabolite; Dye; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291401532D          

  8  8  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4217

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3

> <INCHI_KEY>
InChIKey=RNVCVTLRINQCPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.286864045680627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
107.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylaniline

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6577412513333334

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MASS>
107.1531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.479238580112593

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
35.799600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4217

> <NAME>
O-Toluidine

> <CAS>
95-53-4

> <SYNONYMS>
1-Amino-2-methylbenzene; 1-Methyl-2-aminobenzene; 2-Amino-1-methylbenzene; 2-Aminotoluene; 2-Methyl-1-aminobenzene; 2-Methyl-Aniline; 2-Methyl-Benzenamine; 2-Methylaniline; 2-Methylbenzenamine; 2-Methylphenylamine; 2-Toluidine; O-Aminotoluene; O-Methylaniline; O-Methylbenzenamine; O-Toluide; O-Toluidin; O-Toluidyna; O-Tolylamine; Ortho-Toluidine; Rcra waste number U328

> <TYPES>
Organic Compound; Amine; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291401532D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4218

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC(C)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

> <INCHI_KEY>
InChIKey=UFFBMTHBGFGIHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.320807462065964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
121.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylaniline

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.1711626406666666

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
121.1796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.310516263500829

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.84080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylaniline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4218

> <NAME>
2,6-Dimethylaniline

> <CAS>
87-62-7

> <SYNONYMS>
1-amino-2,6-Dimethylbenzene; 2,6-Dimethylbenzenamine; 2,6-Dimethylphenylamine; 2,6-DMA; 2,6-Xylidine; 2,6-Xylylamine; 2-amino-1,3-Dimethylbenzene; 2-amino-1,3-Xylene; 2-amino-m-Xylene; O-Xylidine; Vic-m-xylidine

> <TYPES>
Organic Compound; Amine; Drug; Metabolite; Cigarette Toxin; Synthetic Compound

$$$$

  Mrv0541 08291401542D          

  5  5  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4224

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2

> <INCHI_KEY>
InChIKey=CTKINSOISVBQLD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.227893238248548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxiran-2-ylmethanol

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-0.6773104503333333

> <ALOGPS_LOGS>
1.12

> <JCHEM_MASS>
74.0785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.602877456783332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9725014004029697

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
17.006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-glycidol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4224

> <NAME>
Glycidol

> <CAS>
556-52-5

> <SYNONYMS>
(RS)-3-hydroxy-1,2-epoxypropane; 2,3-Epoxy-1-propanol; 3-Hydroxy-1,2-epoxypropane; 3-Hydroxypropylene oxide; Oxiranemethanol

> <TYPES>
Organic Compound; Ether; Lachrymator; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291401552D          

 34 37  0  0  1  0            999 V2000
    4.4186    0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    0.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4163    1.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8227    1.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5984    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.3169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8374    1.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1796    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    1.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6626    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    1.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    0.8019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -0.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    2.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    3.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    2.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    2.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    2.6290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    1.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    0.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    2.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
  8 13  1  1  0  0  0
 13  9  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 21 12  1  0  0  0  0
 13 22  1  6  0  0  0
 23 15  1  0  0  0  0
 11 27  1  6  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
 28 27  1  0  0  0  0
  6 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  1  0  0  0
 13 34  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4232

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(C1=CC(O)=NC(O)=N1)[C@@]1([H])C[C@@]2([H])C[C@]([H])(OS(O)(=O)=O)[C@]([H])(C)[C@@]3([H])CN=C(N1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1

> <INCHI_KEY>
InChIKey=LHJPHMKIGRLKDR-VDPNAHCISA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69774681404292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
415.116168741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N5O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,5R,6S,8S,10R)-10-[(R)-(2,6-dihydroxypyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.768845107300849

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
415.422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.814769309842585

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6360566888155859

> <JCHEM_PKA_STRONGEST_BASIC>
10.256846423583166

> <JCHEM_POLAR_SURFACE_AREA>
177.7

> <JCHEM_REFRACTIVITY>
94.26859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,5R,6S,8S,10R)-10-[(R)-(2,6-dihydroxypyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4232

> <NAME>
Cylindrospermopsin

> <CAS>
143545-90-8

> <TYPES>
Organic Compound; Amine; Amide; Ester; Marine Toxin; Bacterial Toxin; Natural Compound

$$$$

  Mrv0541 08291401562D          

 35 34  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    6.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 19 22  1  1  0  0  0
 18 23  1  1  0  0  0
 20 24  1  6  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 18 33  1  1  0  0  0
 19 34  1  1  0  0  0
 20 35  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4234

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O)(CO[C@@]([H])(O)CCCCCCCCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19+,20-/m1/s1

> <INCHI_KEY>
InChIKey=RPZLJDFLPRHXGM-HSALFYBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.68817613329623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
485.275368523

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H44NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.9557366929374647

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
485.5491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2134305091715785

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080082533929886

> <JCHEM_PKA_STRONGEST_BASIC>
9.376236010700184

> <JCHEM_POLAR_SURFACE_AREA>
168.76999999999998

> <JCHEM_REFRACTIVITY>
120.02709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-hydroxy-3-{[(1R)-1-hydroxypentadecyl]oxy}propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4234

> <NAME>
Lipopolysaccharide

> <TYPES>
Organic Compound; Amine; Ether; Bacterial Toxin; Natural Compound

$$$$

  Mrv0541 08291401562D          

 51 54  0  0  1  0            999 V2000
    3.9189    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    4.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0200    3.6215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5067    3.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9785   -0.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2061    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    4.6412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0204    0.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9304    3.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6523    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    4.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    4.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    2.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831    3.9530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2689    3.2122    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    3.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    6.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    4.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    3.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    3.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    3.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    4.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 17  1  1  6  0  0  0
 17  8  1  0  0  0  0
 18  2  1  1  0  0  0
 18 14  1  0  0  0  0
 19  3  1  6  0  0  0
 20  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  2  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 20  1  6  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  1  0  0  0
 29 19  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 31 16  1  0  0  0  0
 31 18  1  0  0  0  0
 32 15  1  1  0  0  0
 32 30  1  0  0  0  0
 33 23  1  0  0  0  0
 20 34  1  6  0  0  0
 35 21  1  0  0  0  0
 36 27  2  0  0  0  0
 37 28  2  0  0  0  0
 31 38  1  1  0  0  0
 39  7  1  0  0  0  0
 24 39  1  6  0  0  0
 40 25  1  0  0  0  0
 40 28  1  0  0  0  0
 41 26  1  0  0  0  0
 41 27  1  0  0  0  0
 42 29  1  0  0  0  0
 42 32  1  0  0  0  0
 43 31  1  0  0  0  0
 43 32  1  0  0  0  0
 17 44  1  1  0  0  0
 18 45  1  6  0  0  0
 19 46  1  1  0  0  0
 20 47  1  6  0  0  0
 24 48  1  6  0  0  0
 25 49  1  6  0  0  0
 26 50  1  1  0  0  0
 29 51  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4235

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)[C@@]1([H])CC(=O)O[C@@]2([H])C[C@]3(O[C@]([H])([C@@]([H])(C)CC[C@]([H])(OC)C4=C(Br)C=CC(O)=C4)[C@@]2([H])C)O[C@@](O)(CC(=O)O1)[C@]([H])(C)CC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=RHJPBGWFGOAEID-BEDNPZBZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.28279848842382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
670.235260371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H47BrO10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecane-7,11-dione

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
6.035210737333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
671.614

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.5183772337697

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.917008091749306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
159.71330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aplysiatoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4235

> <NAME>
Aplysiatoxin

> <CAS>
52659-57-1

> <TYPES>
Organic Compound; Organobromide; Ether; Ester; Bromide Compound; Marine Toxin; Bacterial Toxin; Natural Compound

$$$$

  Mrv0541 08291401582D          

 10  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4237

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

> <INCHI_KEY>
InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.352334898053037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
116.010958616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
116.0722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5457324172016125

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4237

> <NAME>
Fumaric acid

> <CAS>
110-17-8

> <SYNONYMS>
(2E)-But-2-enedioate; (2E)-But-2-enedioic acid; (E)-2-Butenedioate; (E)-2-Butenedioic acid; 2-(E)-Butenedioate; 2-(E)-Butenedioic acid; Allomaleate; Allomaleic acid; Boletate; Boletic acid; FC 33; Fumarate; Lichenate; Lichenic acid; Sodium fumarate; trans-1,2-Ethylenedicarboxylate; trans-1,2-Ethylenedicarboxylic acid; trans-2-Butenedioate; trans-2-Butenedioic acid; trans-Butenedioate; trans-Butenedioic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Lachrymator; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291401592D          

 24 27  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 21 17  2  0  0  0  0
 14 22  1  6  0  0  0
 15 23  1  1  0  0  0
 16 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4240

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=AEMFNILZOJDQLW-QAGGRKNESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2017034321738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
286.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.9289510033333337

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
286.4085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.028996560003517

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816491550715537

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
83.60749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androstenedione

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4240

> <NAME>
Androstenedione

> <CAS>
63-05-8

> <SYNONYMS>
(4)-Androsten-3,17-dione; 17-Ketotestosterone; 3,17-Dioxoandrost-4-ene; 4-Androsten-3,17-dione; 4-Androstene-3,17-dione; 4-Androstenedione; Androst-4-ene-3,17-dione; Androstendione; D4-Androstene-3,17-dione; Delta4-androstenedione; Fecundin; [4-14C]-androstenedione; [4-14C]androst-4-ene-3,17-dione

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402012D          

 27 30  0  0  1  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  6  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20  2  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  6  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4244

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23321799826948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.148604400666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
314.4617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.564854325246152

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.916312523139563

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816188745344462

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
92.70529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
progesterone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4244

> <NAME>
Progesterone

> <CAS>
57-83-0

> <SYNONYMS>
(S)-4-Pregnene-3,20-dione; (S)-Pregn-4-en-3,20-dione; (S)-Progesterone; 17a-Progesterone; 17alpha-Progesterone; 17α-progesterone; 3,20-Pregnene-4; 4-Pregnen-3,20-dione; 4-Pregnene-3,20-dione; Agolutin; Akrolutin; beta-Progesterone; Bio-luton; CIDR; Colprosterone; Corlutin; Corlutina; Corluvite; Corporin; Corpus luteum hormone; Crinone; Crinone progesterone gel; Curretab; Cyclogest; Cyclogesterin; D4-Pregnene-3,20-dione; Delalutin; delta(4)-Pregnene-3,20-dione; delta4-Pregnene-3,20-dione; Duraprogen; Endometrin; Estima; Flavolutan; Fologenon; Gelbkoerperhormon; Gesterol; Gesterol 100; Gesterol 50; Gestiron; Gestone; Gestormone; Gestron; Glanducorpin; Gynlutin; Gynoluton; Gynolutone; Hormoflaveine; Hormoluton; Hydroxyprogesterone Caproate; Hydroxyprogesterone Caproic acid; Lingusorbs; Lipo-Lutin; Lucorteum; Lucorteum sol; Lugesteron; Luteal hormone; Luteocrin normale; Luteodyn; Luteogan; Luteohormone; Luteol; Luteopur; Luteosan; Luteostab; Luteovis; Luteum; Lutex; Lutidon; Lutociclina; Lutocuclin M; Lutocyclin; Lutocyclin m; Lutocylin; Lutocylol; Lutoform; Lutogyl; Lutogynon; Lutren; Lutromone; Membrettes; Methylpregnone; MPA; Nalutron; Percutacrine; Percutacrine Luteinique; Piaponon; Pranone; Pregn-4-en-3,20-dione; Pregn-4-ene-3,20-dione; Pregnene-3,20-dione; Pregnenedione; Primolut; Prochieve; Progeffik; Progekan; Progestan; Progestasert; Progesterol; Progesteron; Progesterona; Progesteronum; Progestin; Progestogel; Progestol; Progeston; Progestone; Progestosol; Progestron; Progestronol; Projestaject; Prolets; Prolidon; Prolutin; Proluton; Prolutone; Prometrium; Prontogest; Protormone; Qi Ning; Relantan; Susten; Syngesterone; Syngestrets; Synovex S; Syntolutan; Utrogest; Utrogestan; Utrogestran; Utrovin; Vasclor; Vitarrine

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound; Progestin; Contraceptive Agent

$$$$

  Mrv0541 02241204152D          

 17 19  0  0  0  0            999 V2000
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0034

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

> <INCHI_KEY>
InChIKey=FRCCEHPWNOQAEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.798861274738407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
369.821094109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5Cl7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0²,⁶]deca-3,8-diene

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
4.784291944666666

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MASS>
373.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.92949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptachlor

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0034

> <NAME>
Heptachlor

> <CAS>
76-44-8

> <SYNONYMS>
1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene; 1,4,5,6,7,8,8-Heptachlorotetrahydro-4,7-methanoindene; 1,5,7,8,9,10,10-Heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene; 3,4,5,6,7,8,8-A-heptachloro-alpha-Dicyclopentadiene; 3,4,5,6,7,8,8-Heptachlorodicyclopentadiene; 3,4,5,6,7,8,8a-Heptachlorodicyclopentadiene; 3-Chlorochlordene; Aahepta; Agroceres; Arbinex 30TN; Basaklor; Drinox; Drinox H-34; Heptachlorane; Heptachlore; Heptachlorotetrahydro-4,7-methanoindene; Heptagran; Heptagranox; Heptaklor; Heptamak; Heptamul; Heptasol; Heptox; Soleptax; Tetrahydro; Velsicol heptachlor

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Cigarette Toxin; Synthetic Compound

$$$$

  Mrv0541 08291402012D          

 28 31  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19 12  1  0  0  0  0
 18 19  1  6  0  0  0
 20  1  1  6  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  6  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 19  2  0  0  0  0
 15 25  1  6  0  0  0
 16 26  1  1  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4245

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=ZESRJSPZRDMNHY-YFWFAHHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.12396349077824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.3313563546666676

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
330.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.087225406758208

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864723909946662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295317874239208

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.40749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-deoxycorticosterone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4245

> <NAME>
Deoxycorticosterone

> <CAS>
64-85-7

> <SYNONYMS>
11-Dehydroxycorticosterone; 11-Deoxy-Corticosterone; 11-Deoxycorticosterone; 11-Desoxycorticosterone; 21-Hydroxy-3,20-dioxopregn-4-ene; 21-Hydroxy-D4-pregnane-3,20-dione; 21-Hydroxy-D4-pregnene-3,20-dione; 21-Hydroxy-Pregn-4-ene-3,20-dione; 21-Hydroxy-Progesterone; 21-Hydroxypregn-4-ene-3,20-dione; 21-Hydroxyprogesterone; 4-Pregnen-21-ol-3,20-dione; Cortexone; D4-Pregnene-21-ol-3,20-dione; Deoxycortone; Desoxycorticosterone; Desoxycortone; DOC; Doca; Kendall'S desoxy compound B; Reichstein'S substance Q

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402032D          

 11 10  0  0  1  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4247

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=HWXBTNAVRSUOJR-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.974366599058643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.824980223

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
148.114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.159324461588801

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.276485914460607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8068384384876675

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
29.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-2-hydroxyglutaric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4247

> <NAME>
L-2-Hydroxyglutaric acid

> <CAS>
13095-48-2

> <SYNONYMS>
(S)-2-Hydroxyglutarate; (S)-2-Hydroxyglutaric acid; (S)-a-Hydroxyglutarate; (S)-a-Hydroxyglutaric acid; (S)-alpha-Hydroxyglutarate; (S)-alpha-Hydroxyglutaric acid; 2-Hydroxy-(S)-Pentanedioate; 2-Hydroxy-(S)-Pentanedioic acid; 2-Hydroxy-L-Glutarate; 2-Hydroxy-L-Glutaric acid; L-2-Hydroxyglutarate; L-a-Hydroxyglutarate; L-a-Hydroxyglutaric acid; L-alpha-Hydroxyglutarate; L-alpha-Hydroxyglutaric acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111411582D          

 11 10  0  0  1  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  5  8  1  1  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  5 11  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4248

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.876127634432189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.76

> <JCHEM_LOGP>
-3.2145347205442243

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MASS>
146.1876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7382862451336982

> <JCHEM_PKA_STRONGEST_BASIC>
10.28806162304154

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-lysine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4248

> <NAME>
L-Lysine

> <CAS>
56-87-1

> <SYNONYMS>
(+)-S-Lysine; (S)-2,6-diamino-Hexanoate; (S)-2,6-diamino-Hexanoic acid; (S)-2,6-Diaminohexanoate; (S)-2,6-Diaminohexanoic acid; (S)-a,e-Diaminocaproate; (S)-a,e-Diaminocaproic acid; (S)-Lysine; (S)-α,ε-diaminocaproic acid; 2,6-Diaminohexanoate; 2,6-Diaminohexanoic acid; 6-Amino-Aminutrin; 6-Amino-L-Norleucine; 6-ammonio-L-norleucine; a-Lysine; alpha-Lysine; Aminutrin; h-Lys-oh; L-(+)-Lysine; L-2,6-Diainohexanoate; L-2,6-Diainohexanoic acid; L-2,6-Diaminocaproate; L-2,6-Diaminocaproic acid; L-Lys; Lys; Lysine; Lysine acid

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

$$$$

  Mrv0541 08291402072D          

  7  6  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  2  7  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4253

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=JVTAAEKCZFNVCJ-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.051849006111702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.8398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(α)-lactate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4253

> <NAME>
L-Lactic acid

> <CAS>
79-33-4

> <SYNONYMS>
(+)-Lactate; (+)-Lactic acid; (alpha)-Lactate; (alpha)-Lactic acid; (S)-(+)-2-Hydroxypropanoate; (S)-(+)-2-Hydroxypropanoic acid; (S)-2-hydroxy-Propanoate; (S)-2-hydroxy-Propanoic acid; (S)-2-Hydroxypropanoate; (S)-2-Hydroxypropanoic acid; (S)-2-Hydroxypropionate; (S)-2-Hydroxypropionic acid; (S)-Lactate; (S)-Lactic acid; 1-Hydroxyethane 1-carboxylate; 1-Hydroxyethane 1-carboxylic acid; 1-Hydroxyethanecarboxylate; 1-Hydroxyethanecarboxylic acid; 2-Hydroxypropanoate; 2-Hydroxypropanoic acid; 2-Hydroxypropionate; a-Hydroxypropanoate; a-Hydroxypropanoic acid; a-Hydroxypropionate; a-Hydroxypropionic acid; alpha-Hydroxypropanoate; alpha-Hydroxypropanoic acid; alpha-Hydroxypropionate; alpha-Hydroxypropionic acid; L-(+)- Lactic acid; L-2-Hydroxypropanoate; L-2-Hydroxypropanoic acid; L-Lactate; Lactate; Lactic acid; Milk acid; Sarcolactic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402072D          

 11 10  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4257

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.143822368817718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxohexanedioic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.33530536533333316

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
160.1247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.035296902862189

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842680623658864

> <JCHEM_PKA_STRONGEST_BASIC>
-9.657072598097674

> <JCHEM_POLAR_SURFACE_AREA>
91.67000000000002

> <JCHEM_REFRACTIVITY>
33.484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxoadipate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4257

> <NAME>
Oxoadipic acid

> <CAS>
3184-35-8

> <SYNONYMS>
2-Keto-adipate; 2-Ketoadipate; 2-Ketoadipic acid; 2-Oxo-hexanedioate; 2-Oxo-hexanedioic acid; 2-Oxoadipate; 2-Oxoadipic acid; 2-Oxohexanedioate; 2-Oxohexanedioic acid; 2-Oxohexanedionic acid; a-Ketoadipate; a-Ketoadipic acid; a-Oxoadipate; a-Oxoadipic acid; alpha-Ketoadipate; alpha-Ketoadipic acid; alpha-Oxoadipate; alpha-Oxoadipic acid; Oxoadipate

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402082D          

 11 10  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4258

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
InChIKey=OTTXIFWBPRRYOG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.008367057823765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
162.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyhexanedioic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.3804115579999999

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MASS>
162.1406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.304936769181927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4353163682139356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7978986375206967

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
34.2312

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroxyadipic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4258

> <NAME>
2-Hydroxyadipic acid

> <CAS>
18294-85-4

> <SYNONYMS>
2,3,4-Trideoxyhexarate; 2,3,4-Trideoxyhexaric acid; 2-Hydroxy-adipate; 2-Hydroxy-adipic acid; 2-Hydroxy-hexanedioate; 2-Hydroxy-hexanedioic acid; 2-Hydroxyadipate; 2-Hydroxyhexanedioate; 2-Hydroxyhexanedioic acid; a-Hydroxyadipate; a-Hydroxyadipic acid; alpha-Hydroxyadipate; alpha-Hydroxyadipic acid; DL-2-Hydroxyadipate; DL-2-Hydroxyadipic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402082D          

 11 10  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4259

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
InChIKey=OYIFNHCXNCRBQI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.518606276966148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
161.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminohexanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-2.799617140954382

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MASS>
161.1558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.417593887349682

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0144306715382783

> <JCHEM_PKA_STRONGEST_BASIC>
9.527030049222708

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
35.88870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoadipic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4259

> <NAME>
Aminoadipic acid

> <CAS>
542-32-5

> <SYNONYMS>
(+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402092D          

 11 10  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4262

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.545904580482876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
162.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylpentanedioic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.7482412409999999

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
162.1406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.435120601836896

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6777896096278004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0082279564358467

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
34.1377

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meglutol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4262

> <NAME>
3-Hydroxymethylglutaric acid

> <CAS>
503-49-1

> <SYNONYMS>
3-Hydroxy-3-methyl-Glutaric acid; 3-Hydroxy-3-methylglutarate; 3-Hydroxy-3-methylglutaric acid; 3-Hydroxymethylglutarate; 3-Methyl-3-hydroxyglutarate; 3-Methyl-3-hydroxyglutaric acid; b-Hydroxy-b-methylglutarate; b-Hydroxy-b-methylglutaric acid; beta-Hydroxy-beta-methylglutarate; beta-Hydroxy-beta-methylglutaric acid; CB 337; Dicrotalate; Dicrotalic acid

> <TYPES>
Organic Compound; Metabolite; Animal Toxin; Natural Compound; Hypolipidemic Agent

$$$$

  Mrv0541 02241204562D          

 13 12  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0377

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C(=O)O[Cd]OC(=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/2C3H6O3.Cd/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=HBWKVDXNTCJIOW-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.560532691905614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
291.951096173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10CdO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-hydroxypropanoyl)oxy]cadmio 2-hydroxypropanoate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.3152000000000004

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
290.551

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.34976590602874

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.747700488022236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6522852864356485

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
35.824400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-hydroxypropanoyl)oxy]cadmio 2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0377

> <NAME>
Cadmium lactate

> <CAS>
16039-55-7

> <SYNONYMS>
Bis(lactato)cadmium; Cadmium dilactate; Cadmium lactic acid; Cadmium(2+) dilactate; Cadmium(2+) lactate; Cadmium(II) dilactate; Cadmium(II) lactate

> <TYPES>
Inorganic Compound; Organic Compound; Cadmium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291402092D          

  8  7  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4263

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
InChIKey=AXFYFNCPONWUHW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.72515060338504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.10642933099999986

> <ALOGPS_LOGS>
0.51

> <JCHEM_MASS>
118.1311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.417396678218886

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.554638714853443

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7419355220135504

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.1023

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyisovaleric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4263

> <NAME>
3-Hydroxyisovaleric acid

> <CAS>
625-08-1

> <SYNONYMS>
3-Hydroxy-3-methyl-Butanoate; 3-Hydroxy-3-methyl-Butanoic acid; 3-Hydroxy-3-methyl-Butyric acid; 3-Hydroxy-3-methylbutanoate; 3-Hydroxy-3-methylbutanoic acid; 3-Hydroxy-3-methylbutyrate; 3-Hydroxy-3-methylbutyric acid; 3-Hydroxy-isovaleric acid; 3-Hydroxyisovalerate; 3-OH-isovaleric acid; B-Hydroxy-b-methylbutyrate; B-Hydroxy-b-methylbutyric acid; B-Hydroxyisovalerate; B-Hydroxyisovaleric acid; beta-Hydroxy-beta-methylbutyrate; beta-Hydroxy-beta-methylbutyric acid; beta-Hydroxyisovalerate; beta-Hydroxyisovaleric acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402092D          

 11 10  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4265

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C(O)=O)=C(\C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+

> <INCHI_KEY>
InChIKey=WKRBKYFIJPGYQC-DUXPYHPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.042782963702464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
144.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-methylpent-2-enedioic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.287270459

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
144.1253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.65978851924231

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8541510009400715

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
33.5133

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-methylglutaconic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4265

> <NAME>
3-Methylglutaconic acid

> <CAS>
5746-90-7

> <SYNONYMS>
3-Methylglutaconate; b-Methylglutaconate; b-Methylglutaconic acid; beta-Methylglutaconate; beta-Methylglutaconic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111411582D          

  7  6  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4269

> <DATABASE_NAME>
t3db

> <SMILES>
OCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

> <INCHI_KEY>
InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.166710181345564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
104.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.5149198190000002

> <ALOGPS_LOGS>
0.68

> <JCHEM_MASS>
104.1045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.98255965448772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.440873954984472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3817124873466886

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.8003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4269

> <NAME>
4-Hydroxybutyric acid

> <CAS>
591-81-1

> <SYNONYMS>
3-carboxypropoxy acid; 4-Hydroxy-Butanoate; 4-Hydroxy-Butanoic acid; 4-Hydroxy-butyric acid; 4-Hydroxybutanoate; 4-Hydroxybutanoic acid; 4-Hydroxybutyrate; 4-Hydroxybutyrate sodium; 4-Hydroxybutyric acid monosodium salt; gamma-Hydroxy butyrate; gamma-Hydroxy sodium butyrate; gamma-Hydroxybutyrate; gamma-Hydroxybutyrate sodium; gamma-Hydroxybutyric acid; GHB; Hydroxybutyric acid; Monosodium salt; oxy-n-butyric acid; Oxybate sodium; Sodium gamma-hydroxybutyrate; Sodium gamma-oxybutyrate; Sodium oxybate; Xyrem; γ-Hydroxybutyric acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402112D          

 10 10  0  0  1  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4270

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CCC(O)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.715239381859448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.07006557533333335

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
129.114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.6607041189871

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6320596672300436

> <JCHEM_PKA_STRONGEST_BASIC>
1.0024191476360238

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
28.609499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyroglutamic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4270

> <NAME>
Pyroglutamic acid

> <CAS>
98-79-3

> <SYNONYMS>
(-)-2-Pyrrolidone-5-carboxylate; (-)-2-Pyrrolidone-5-carboxylic acid; (-)-Pyroglutamate; (-)-Pyroglutamic acid; (5S)-2-Oxopyrrolidine-5-carboxylate; (5S)-2-Oxopyrrolidine-5-carboxylic acid; (S)-(-)-2-Pyrrolidone-5-carboxylate; (S)-(-)-2-Pyrrolidone-5-carboxylic acid; (S)-(-)-g-Butyrolactam-g-carboxylate; (S)-(-)-g-Butyrolactam-g-carboxylic acid; (S)-(-)-gamma-Butyrolactam-gamma-carboxylate; (S)-(-)-gamma-Butyrolactam-gamma-carboxylic acid; (S)-2-Pyrrolidone-5-carboxylate; (S)-2-Pyrrolidone-5-carboxylic acid; (S)-5-Oxo-2-pyrrolidinecarboxylate; (S)-5-Oxo-2-pyrrolidinecarboxylic acid; (S)-Pyroglutamate; (S)-Pyroglutamic acid; 2-L-Pyrrolidone-5-carboxylate; 2-L-Pyrrolidone-5-carboxylic acid; 2-Oxopyrrolidine-5(S)-carboxylate; 2-Oxopyrrolidine-5(S)-carboxylic acid; 2-Pyrrolidinone-5-carboxylate; 2-Pyrrolidinone-5-carboxylic acid; 5-Carboxy-2-pyrrolidinone; 5-L-Oxoproline; 5-Oxo-L-proline; 5-Oxoproline; 5-Pyrrolidinone-2-carboxylate; 5-Pyrrolidinone-2-carboxylic acid; Ajidew A 100; Glutimate; Glutimic acid; Glutiminate; Glutiminic acid; L-2-Pyrrolidone-5-carboxylate; L-2-Pyrrolidone-5-carboxylic acid; L-5-Carboxy-2-pyrrolidinone; L-5-Oxo-2-pyrrolidinecarboxylate; L-5-Oxo-2-pyrrolidinecarboxylic acid; L-5-Oxoproline; L-Glutamic acid g-lactam; L-Glutimate; L-Glutimic acid; L-Glutiminate; L-Glutiminic acid; L-Pyroglutamate; L-Pyroglutamic acid; L-Pyrrolidinonecarboxylate; L-Pyrrolidinonecarboxylic acid; L-Pyrrolidonecarboxylate; L-Pyrrolidonecarboxylic acid; Oxoproline; Oxopyrrolidinecarboxylate; Oxopyrrolidinecarboxylic acid; Pidolate; Pidolic acid; Pidolidone; Pyroglutamate; Pyrrolidinonecarboxylate; Pyrrolidinonecarboxylic acid; Pyrrolidone-5-carboxylate; Pyrrolidone-5-carboxylic acid; Pyrrolidonecarboxylic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402112D          

 16 16  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4274

> <DATABASE_NAME>
t3db

> <SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.49126057803442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
226.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.6799997543454586

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
226.2292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.399994173854914

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6647266737149735

> <JCHEM_PKA_STRONGEST_BASIC>
8.992803929624381

> <JCHEM_POLAR_SURFACE_AREA>
116.41000000000001

> <JCHEM_REFRACTIVITY>
56.383900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphobilinogen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4274

> <NAME>
Porphobilinogen

> <CAS>
487-90-1

> <SYNONYMS>
2-aminomethylpyrrol-3-acetic acid 4-propionic acid; 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propionic acid; 5-(Aminomethyl)-4-(carboxymethyl)-Pyrrole-3-propionate; 5-(Aminomethyl)-4-(carboxymethyl)-Pyrrole-3-propionic acid; PBG

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402112D          

 23 25  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
 16  1  1  0  0  0  0
  6 17  1  6  0  0  0
  7 18  1  6  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
  4 20  1  6  0  0  0
  6 21  1  1  0  0  0
  7 22  1  1  0  0  0
 10 23  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4275

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.054320236338732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
267.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.0909638716666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
267.2413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891216627074485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003289047446

> <JCHEM_PKA_STRONGEST_BASIC>
4.988280488175994

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
63.1956

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4275

> <NAME>
Adenosine

> <CAS>
58-61-7

> <SYNONYMS>
(2R,3R,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose; 6-Amino-9-beta-D-ribofuranosyl-9H-purine; 6-Amino-9beta-D-ribofuranosyl-9H-purine; 6-Amino-9beta-delta-ribofuranosyl-9H-purine; 9-beta-D-Arabinofuranosyladenine; 9-beta-D-Ribofuranosidoadenine; 9-beta-D-Ribofuranosyl-9H-purin-6-amine; 9-beta-D-Ribofuranosyladenine; 9-beta-delta-Arabinofuranosyladenine; 9-beta-delta-Ribofuranosidoadenine; 9-beta-delta-Ribofuranosyl-9H-purin-6-amine; 9-beta-delta-Ribofuranosyladenine; 9beta-D-ribofuranosyl-9H-Purin-6-amine; 9beta-D-Ribofuranosyladenine; 9beta-delta-ribofuranosyl-9H-Purin-6-amine; 9beta-delta-Ribofuranosyladenine; Ade-rib; Adenin riboside; Adenine deoxyribonucleoside; Adenine nucleoside; Adenine riboside; Adenine-9beta-D-Ribofuranoside; Adenine-9beta-delta-Ribofuranoside; Adenocard; Adenocor; Adenoject; Adenoscan; Adenosin; Adenosina; Adénosine; Adenosinum; Adenoz; Adenozer; Adenyldeoxyriboside; Adesin; Ado; Adrekar; Atépadène; b-D-Adenosine; beta-Adenosine; beta-D-Adenosine; beta-delta-Adenosine; Boniton; Cardimax; Cardiovert; Desoxyadenosine; Krenosin; Myocol; Nucleocardyl; Osiden; Pisdeno; Sandesin; Tricor

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Anti-Arrhythmia Agent; Analgesic; Cardiovascular Agent; Vasodilator Agent; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111411582D          

 35 37  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -2.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165   -1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
  6 16  1  6  0  0  0
  7 17  1  6  0  0  0
 25  1  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  2  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
  4 32  1  6  0  0  0
  6 33  1  1  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4276

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06717854892549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
506.995745159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-5.997635295916197

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
507.181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.529995642941624

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952498496905115

> <JCHEM_PKA_STRONGEST_BASIC>
4.995484362335341

> <JCHEM_POLAR_SURFACE_AREA>
279.13

> <JCHEM_REFRACTIVITY>
95.81429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine triphosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4276

> <NAME>
Adenosine triphosphate

> <CAS>
56-65-5

> <SYNONYMS>
5'-(Tetrahydrogen triphosphate) Adenosine; 5'-ATP; Adenosine 5'-triphosphate; Adenosine 5'-triphosphorate; Adenosine 5'-triphosphoric acid; Adenosine triphosphic acid; Adenosine-5'-triphosphate; Adenylpyrophosphorate; Adenylpyrophosphoric acid; Adephos; Adetol; Adynol; Atipi; ATP; Atriphos; Cardenosine; Fosfobion; Glucobasin; Myotriphos; Phosphobion; Striadyne; Triadenyl; Triphosphaden; Triphosphoric acid adenosine ester

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 08291402122D          

 33 35  0  0  1  0            999 V2000
    0.0992   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -7.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -6.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -5.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -5.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -5.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -6.2418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -4.8441    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
  7 15  1  6  0  0  0
 15 10  1  0  0  0  0
  5 16  1  1  0  0  0
 24  2  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  2  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  2  0  0  0  0
 29 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  2  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
  5 31  1  6  0  0  0
  6 32  1  1  0  0  0
  7 33  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4278

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58636407943461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
491.000830537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O12P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-5.097648443749527

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
491.1816

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.530044244003797

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952522071627671

> <JCHEM_PKA_STRONGEST_BASIC>
5.007938264954097

> <JCHEM_POLAR_SURFACE_AREA>
258.8999999999999

> <JCHEM_REFRACTIVITY>
94.30359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dATP

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4278

> <NAME>
Deoxyadenosine triphosphate

> <CAS>
1927-31-7

> <SYNONYMS>
2'-Deoxy-5'-ATP; 2'-Deoxy-ATP; 2'-Deoxyadenosine 5'-triphosphate; 2'-Deoxyadenosine triphosphate; dATP; Deoxy-ATP; Deoxyadenosine 5'-triphosphate; Deoxyadenosine triphosphic acid; Deoxyadenosine-triphosphate

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204562D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_ID>
T3D0378

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)O[Cd]O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Cd.2NO3/c;2*2-1(3)4/q+2;2*-1

> <INCHI_KEY>
InChIKey=XIEPJMXMMWZAAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.643747296303776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
237.878993863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CdN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrooxy)cadmio nitrate

> <JCHEM_LOGP>
0.7727999999999999

> <JCHEM_MASS>
236.421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633171654086068

> <JCHEM_POLAR_SURFACE_AREA>
110.1

> <JCHEM_REFRACTIVITY>
18.517200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(nitrooxy)cadmio nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0378

> <NAME>
Cadmium nitrate

> <CAS>
10325-94-7

> <SYNONYMS>
Cadmium dinitrate; Cadmium nitric acid; Cadmium(2+I) dinitrate; Cadmium(2+I) nitrate; Cadmium(II) dinitrate; Cadmium(II) nitrate; Cd(NO3)2; Nitric acid, cadmium salt; Nitric acid, cadmium salt (2:1)

> <TYPES>
Inorganic Compound; Cadmium Compound; Nitrite; Nitrate; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291402132D          

 27 30  0  0  1  0            999 V2000
    0.2220    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4736    1.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  6  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  6  0  0  0
 21 20  1  0  0  0  0
 22 13  2  0  0  0  0
 23 15  2  0  0  0  0
 21 24  1  1  0  0  0
 16 25  1  6  0  0  0
 17 26  1  1  0  0  0
 18 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4282

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=DBPWSSGDRRHUNT-CEGNMAFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.005769962768916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.4011792776666674

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
330.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.598886675440433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699646444874293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8049652826185154

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
94.10529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyprogesterone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4282

> <NAME>
17-Hydroxyprogesterone

> <CAS>
68-96-2

> <SYNONYMS>
17-alpha-Hydroxyprogesterone; 17-Hydroxypregn-4-ene-3,20-dione; 17-OH Progesterone; 17-OHP; 17a-Hydroxypregn-4-ene-3,20-dione; 17a-Hydroxyprogesterone; 17alpha-hydroxyprogesterone; D4-Pregnen-17a-ol-3,20-dione; Gestageno; Gestageno Gador; Hydroxyprogesterone; Pregn-4-en-17a-ol-3,20-dione; Prodix; Prodox

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402142D          

 25 28  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 17 21  1  6  0  0  0
 14 22  1  6  0  0  0
 15 23  1  1  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4283

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07412325960562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08686012168563

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883941123357545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.42979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4283

> <NAME>
Testosterone

> <CAS>
58-22-0

> <SYNONYMS>
(+)-testosterone; (+-)-8-iso-testosterone; (+-)-retrotestosterone; (+-)-testosterone; (17b)-17-hydroxy-androst-4-en-3-one; 13-Iso-testosterone; 17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one; 17-Hydroxy-androst-4-en-3-one; 17-Hydroxy-D4-androsten-3-one; 17a-Hydroxy-(13a)-androst-4-en-3-one; 17a-Hydroxy-13a-androst-4-en-3-one; 17a-Hydroxy-14b-androst-4-en-3-one; 17a-Hydroxy-androst-4-en-3-one; 17b-Hydroxy-(10a)-androst-4-en-3-one; 17b-Hydroxy-(13a)-androst-4-en-3-one; 17b-Hydroxy-(8a)-androst-4-en-3-one; 17b-Hydroxy-(8a,10a)-androst-4-en-3-one; 17b-Hydroxy-(9b)-androst-4-en-3-one; 17b-Hydroxy-(9b,10a)-androst-4-en-3-one; 17b-Hydroxy-13a-androst-4-en-3-one; 17b-Hydroxy-8a-androst-4-en-3-one; 17b-Hydroxy-androst-4-en-3-on; 17b-Hydroxy-androst-4-en-3-one; 17b-Hydroxy-D4-androsten-3-one; 17b-Hydroxyandrost-4-en-3-one; 17b-Hydroxyandrost-4-ene-3-one; 17b-Testosterone; 17beta-hydroxy-4-androsten-3-one; 4-Androsten-17beta-ol-3-one; 4-androsten-17β-ol-3-one; 4-Androsten-3-one-17b-ol; 8-Iso-testosterone; 9b,10a-Testosterone; 9b-Testosterone; Andriol; Androderm; AndroGel; Androlin; Andronaq; Andronate 100; Andronate 200; Andropatch; Andropository 200; Androst-4-en-17b-ol-3-one; Androst-4-ene-17b-ol-3-one; Andrusol; Andryl 200; Aveed; Axiron; Bio-T-Gel; Cristerona T; D4-Androsten-17b-ol-3-one; Delatestryl; Depo-Testadiol; Depo-Testosterone; Epitestosteron; FORTESTA; Geno-cristaux Gremy; Homosteron; Homosterone; Intrinsa; Livensa; Lumitestosteron; Mertestate; Nebido; Neotestis; Oreton; Orquisteron; Perandren; Percutacrine androgenique; Primotest; Primoteston; Rac-17b-hydroxy-(13a)androst-4-en-3-one; Rac-17b-hydroxy-(8a)-androst-4-en-3-one; Rac-17b-hydroxy-(9b,10a)androst-4-en-3-one; Rac-17b-hydroxy-androst-4-en-3-one; Relibra; Retrotestosterone; Striant; Sustanon; Sustanone; Sustason 250; Synandrol F; Teslen; Testamone 100; Testandrone; Testaqua IM; Testiculosterone; Testim; Testobase; Testoderm; Testoderm TTS; Testogel; Testolent; Testolin; Testopatch; Testopel; Testopel Pellets; Testopropon; Testosteroid; Testosteron; Testosterona; Testostérone; Testosteronum; Testoviron Schering; Testoviron T; Testoxyl; Testrin-P.A; Testro AQ; Testrone; Testryl; Tostrelle; Tostrex; Viatrel; Virormone; Virosterone

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Metabolite; Androgen; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402142D          

 31 34  0  0  1  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 16 18  1  1  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  1  0  0  0
 20  7  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  1  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  2  0  0  0  0
 17 25  1  1  0  0  0
 26 18  2  0  0  0  0
 14 27  1  1  0  0  0
 15 28  1  6  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 19 31  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4284

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12CO)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=HFSXHZZDNDGLQN-ZVIOFETBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76919357985805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7418204010000004

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
362.4599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715825962499885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.799060379167592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7672247982276605

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.77469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18 hydroxycorticosterone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4284

> <NAME>
18-Hydroxycorticosterone

> <CAS>
561-65-9

> <SYNONYMS>
11b,18,21-Trihydroxy-pregn-4-ene-3,20-dione

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402152D          

 28 27  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4286

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)

> <INCHI_KEY>
InChIKey=XMHIUKTWLZUKEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.82948190094195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
396.396730908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H52O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosanoic acid

> <ALOGPS_LOGP>
9.87

> <JCHEM_LOGP>
10.702269427666668

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MASS>
396.6899

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
123.09359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4286

> <NAME>
Hexacosanoic acid

> <CAS>
506-46-7

> <SYNONYMS>
Cerate; Ceratinate; Ceratinic acid; Ceric acid; Cerinate; Cerinic acid; Cerotate; Cerotic acid; Cerylate; Cerylic acid; Hexacosanoate; Hexacosanoate (N-C26:0); N-Hexacosanoate; N-Hexacosanoic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402152D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4287

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

> <INCHI_KEY>
InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.570176222843003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
168.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,5-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
168.1467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566007893833087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.57380421430248

> <JCHEM_PKA_STRONGEST_BASIC>
-5.895788377591718

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.3274

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homogentisic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4287

> <NAME>
Homogentisic acid

> <CAS>
451-13-8

> <SYNONYMS>
(2,5-dihydroxyphenyl)-Acetate; (2,5-dihydroxyphenyl)-Acetic acid; 2,5-Dihydroxy-a-toluate; 2,5-Dihydroxy-a-toluic acid; 2,5-Dihydroxy-alpha-toluate; 2,5-Dihydroxy-alpha-toluic acid; 2,5-Dihydroxy-benzeneacetate; 2,5-Dihydroxy-benzeneacetic acid; 2,5-Dihydroxyphenylacetate; 2,5-Dihydroxyphenylacetic acid; Alcapton; Homogentisate; Homogentisate acid; Homogentisinate; Homogentisinic acid; Melanic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402152D          

 13 12  0  0  1  0            999 V2000
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  7  1  1  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
  4 13  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4289

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.804938962721273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
174.111675712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-3.1559373774200568

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
174.201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
125.22000000000001

> <JCHEM_REFRACTIVITY>
53.9231

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4289

> <NAME>
L-Arginine

> <CAS>
74-79-3

> <SYNONYMS>
(2S)-2-amino-5-(Carbamimidamido)pentanoic acid; (2S)-2-amino-5-Guanidinopentanoic acid; (S)-2-amino-5-guanidinopentanoic acid; (S)-2-Amino-5-guanidinovaleric acid; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoate; (S)-2-amino-5-[(aminoiminomethyl)amino]-Pentanoic acid; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate; (S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoic acid; 2-Amino-5-guanidinovalerate; 2-Amino-5-guanidinovaleric acid; 5-[(Aminoiminomethyl)amino]-L-Norvaline; Arg; Arginine; L-(+)-Arginine; L-a-Amino-D-guanidinovalerate; L-a-Amino-D-guanidinovaleric acid; L-alpha-Amino-delta-guanidinovalerate; L-alpha-Amino-delta-guanidinovaleric acid; L-Arg; L-Arginin; N5-(aminoiminomethyl)-L-Ornithine; R; R-Gene 10

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Conditionally Essential Amino Acid

$$$$

  Mrv0541 08291402152D          

  9  8  0  0  0  0            999 V2000
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4290

> <DATABASE_NAME>
t3db

> <SMILES>
CN(CC(O)=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

> <INCHI_KEY>
InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.245989260988669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
131.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methylcarbamimidamido)acetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.8642238844128185

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
131.1332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501029063602651

> <JCHEM_PKA_STRONGEST_BASIC>
12.429771248504041

> <JCHEM_POLAR_SURFACE_AREA>
90.41000000000001

> <JCHEM_REFRACTIVITY>
42.0127

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
creatine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4290

> <NAME>
Creatine

> <CAS>
57-00-1

> <SYNONYMS>
((amino(imino)methyl)(methyl)amino)acetate; ((amino(imino)methyl)(methyl)amino)acetic acid; (alpha-Methylguanido)acetate; (alpha-Methylguanido)acetic acid; (N-methylcarbamimidamido)acetic acid; (α-methylguanido)acetic acid; alpha-Methylguanidino acetic acid; Cosmocair C 100; Creatin; Creatine hydrate; Kreatin; Krebiozon; Methylglycocyamine; Methylguanidoacetate; Methylguanidoacetic acid; N-(Aminoiminomethyl)-N-Methyl-Glycine; N-(aminoiminomethyl)-N-methylglycine; N-Amidinosarcosine; N-Carbamimidoyl-N-methylglycine; N-Methyl-N-guanylglycine; N-[(e)-AMINO(imino)methyl]-N-methylglycine; Phosphagen; [[Amino(imino)methyl](methyl)amino]acetate; [[Amino(imino)methyl](methyl)amino]acetic acid

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 08291402162D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4292

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC(O)=NC(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

> <INCHI_KEY>
InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.69861445047529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
156.017106626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dihydroxypyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.7592815983333334

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
156.0963

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.148111372572021

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.345301243583832

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9147970805691599

> <JCHEM_POLAR_SURFACE_AREA>
103.54

> <JCHEM_REFRACTIVITY>
33.827799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin B13

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4292

> <NAME>
Orotic acid

> <CAS>
65-86-1

> <SYNONYMS>
1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidecarboxylic acid; 1,2,3,6-Tetrahydro-2,6-dioxo-4-Pyrimidinecarboxylic acid; 1,2,3,6-Tetrahydro-2,6-dioxopyrimidin-4-carbonsaeure; 2,6-Dihydroxy-4-pyrimidinecarboxylic acid; 2,6-Dihydroxypyrimidine-4-carboxylic acid; 2,6-Dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylic acid; 2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid; 6-Carboxy-2,4-dihydroxypyrimidine; 6-Carboxyuracil; 6-Uracilcarboxylic acid; Acide orotique; Acido orotico; Acidum oroticum; Animal galactose factor; Lactinium; Molkensaeure; ORO; Orodin; Oropur; Orotate; Orotonin; Orotonsan; Orotsaeure; Orotsaure; Oroturic; Orotyl; Uracil-6-carbosaeure; Uracil-6-carboxylate; Uracil-6-carboxylic acid; Vitamin B13; Whey factor

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402162D          

 22 21  0  0  1  0            999 V2000
    6.6809    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2533    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6822    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  5 11  1  1  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  1  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  9  1  0  0  0  0
  5 21  1  1  0  0  0
  6 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4294

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCNC(=N)N[C@@]([H])(CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=KDZOASGQNOPSCU-WDSKDSINSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.45333643011418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
290.122634328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{3-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid

> <ALOGPS_LOGP>
-3.25

> <JCHEM_LOGP>
-5.797998694414509

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
290.2731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2348188658612775

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1364394242772287

> <JCHEM_PKA_STRONGEST_BASIC>
12.386778740975123

> <JCHEM_POLAR_SURFACE_AREA>
185.82999999999998

> <JCHEM_REFRACTIVITY>
75.31159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argininosuccinic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4294

> <NAME>
Argininosuccinic acid

> <CAS>
2387-71-5

> <SYNONYMS>
2-(N(Omega)-L-arginine)succinate; 2-(N(Omega)-L-arginine)succinic acid; 2-(N(Omega)-L-arginino)succinate; 2-(N(Omega)-L-arginino)succinic acid; 2-(Nw-L-arginino)butanedioate; 2-(Nw-L-arginino)butanedioic acid; Argininosuccinate; Arginosuccinate; Arginosuccinic acid; ASA; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinate; L-Arginosuccinic acid; N(Omega)-(L-arginino)succinate; N(Omega)-(L-arginino)succinic acid; N-(((4-Amino-4-carboxybutyl)amino)iminomethyl)-L-Aspartate; N-(((4-Amino-4-carboxybutyl)amino)iminomethyl)-L-Aspartic acid; N-(L-Arginino) succinate; N-(L-Arginino) succinic acid; N-(L-Arginino)succinate; N-(L-Arginino)succinic acid; N-[(4-Amino-4-carboxybutyl)amidino]-L-Aspartate; N-[(4-Amino-4-carboxybutyl)amidino]-L-Aspartic acid; N-[[(4-Amino-4-carboxybutyl)amino]iminomethyl]-L-Aspartate; N-[[(4-Amino-4-carboxybutyl)amino]iminomethyl]-L-Aspartic acid

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402162D          

 13 12  0  0  1  0            999 V2000
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  7  1  1  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
  4 13  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4295

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCNC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.362479245650864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
175.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(C-hydroxycarbonimidoyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-3.48

> <JCHEM_LOGP>
-4.646038966236998

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
175.1857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.3460063714440826

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.011842292090965323

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000729773431

> <JCHEM_POLAR_SURFACE_AREA>
119.43

> <JCHEM_REFRACTIVITY>
52.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-citrulline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4295

> <NAME>
Citrulline

> <CAS>
372-75-8

> <SYNONYMS>
(2S)-2-amino-5-(carbamoylamino)pentanoate; (2S)-2-amino-5-(carbamoylamino)pentanoic acid; (S)-2-amino-5-(aminocarbonyl)aminopentanoate; (S)-2-amino-5-(aminocarbonyl)aminopentanoic acid; (S)-2-Amino-5-ureidopentanoate; (S)-2-Amino-5-ureidopentanoic acid; 2-Amino-5-uredovalerate; 2-Amino-5-uredovaleric acid; 2-Amino-5-ureidovalerate; 2-Amino-5-ureidovaleric acid; A-Amino-D-ureidovalerate; A-Amino-D-ureidovaleric acid; alpha-Amino-delta-ureidovalerate; alpha-Amino-delta-ureidovaleric acid; alpha-Amino-gamma-ureidovalerate; alpha-Amino-gamma-ureidovaleric acid; Amino-ureidovalerate; Amino-ureidovaleric acid; CIR; CIT; Cytrulline; D-Ureidonorvaline; delta-Ureidonorvaline; DL-citrulline; Gammaureidonorvaline; H-Cit-oh; L(+)-2-Amino-5-ureidovalerate; L(+)-2-Amino-5-ureidovaleric acid; L(+)-Citrulline; L-2-Amino-5-ureido-valerate; L-2-Amino-5-ureido-valeric acid; L-2-Amino-5-ureidovalerate; L-2-Amino-5-ureidovaleric acid; L-Citrulline; L-Cytrulline; L-N5-carbamoyl-Ornithine; N()-Carbamylornithine; N(5)-(Aminocarbonyl)-DL-Ornithine; N(5)-(Aminocarbonyl)-L-ornithine; N(delta)-Carbamylornithine; N-Carbamylornithine; N5-(Aminocarbonyl)-L-ornithine; N5-(aminocarbonyl)-Ornithine; N5-(Aminocarbonyl)ornithine; N5-Carbamoyl-L-ornithine; N5-carbamoylornithine; N5-carbamylornithine; N<SUP>5</SUP>-(aminocarbonyl)ornithine; ND-carbamylornithine; Ndelta-carbamy-ornithine; Ndelta-carbamylornithine; Ngamma-carbamylornithine; Sitrulline; Ureidonorvaline; Ureidovalerate; Ureidovaleric acid; α-amino-δ-ureidovaleric acid; δ-ureidonorvaline

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 08291402162D          

 11 10  0  0  1  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4296

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.388168995648005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395947

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721164

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
31.2877

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4296

> <NAME>
L-Glutamic acid

> <CAS>
56-86-0

> <SYNONYMS>
(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1,3-dicarboxylate; 1-Amino-propane-1,3-dicarboxylic acid; 1-Aminopropane-1,3-dicarboxylate; 1-Aminopropane-1,3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamic acid; Glutamicol; Glutamidex; Glutaminate; Glutaminic acid; Glutaminol; Glutaton; L-(+)-Glutamate; L-(+)-Glutamic acid; L-a-Aminoglutarate; L-a-Aminoglutaric acid; L-alpha-Aminoglutarate; L-alpha-Aminoglutaric acid; L-Glu; L-Glutamate; L-Glutaminate; L-Glutaminic acid

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 08291402162D          

 15 15  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4297

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(O)C=CC(CC(N)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=PFDUUKDQEHURQC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.006053334725358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
211.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-1.6462719247074558

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
211.2145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.067630231890497

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7533966175828115

> <JCHEM_PKA_STRONGEST_BASIC>
9.330820827231552

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
53.56040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-O-methyldopa

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4297

> <NAME>
3-Methoxytyrosine

> <CAS>
7636-26-2

> <SYNONYMS>
3-Methoxy-tyrosine; 3-O-Methyldopa; L-3-Methoxy tyrosine; L-3-Methoxytyrosine; L-4-Hydroxy-3-methoxyphenylalanine; Vanilalanine

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111411592D          

 16 17  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4298

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CC1=CNC2=C1C=C(O)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)

> <INCHI_KEY>
InChIKey=LDCYZAJDBXYCGN-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.19985625029583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
220.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.3896984621581003

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
220.2246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.79536661937528

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.152663935897665

> <JCHEM_PKA_STRONGEST_BASIC>
9.18065085700301

> <JCHEM_POLAR_SURFACE_AREA>
99.34000000000002

> <JCHEM_REFRACTIVITY>
58.183699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-5-hydroxytryptophan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4298

> <NAME>
5-Hydroxy-L-tryptophan

> <CAS>
4350-09-8

> <SYNONYMS>
(+-)-5-Hydroxytryptophan; (S)-5-Hydroxytryptophan; 5-Hydroxy-tryptophan; 5-Hydroxyl-L-tryptophan; 5-Hydroxytryptophan; 5-Hydroxytryptophan L form; 5-Hydroxytryptophan L-form; Cincofarm; Hydroxy-5 L-tryptophane; Hydroxytryptophan; L-5-Hydroxytryptophan; Levothym; Levotinine; Oxitriptan; Oxyfan; Oxytryptophan; Pretonine; Quietim; Serotonyl; Telesol; Tript-OH; Triptene

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 08291402172D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4300

> <DATABASE_NAME>
t3db

> <SMILES>
NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <INCHI_KEY>
InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.208067763288398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.029550238796553753

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
153.1784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925186084800895

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.007776384659529

> <JCHEM_PKA_STRONGEST_BASIC>
9.271456202535882

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
43.2482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4300

> <NAME>
Dopamine

> <CAS>
51-61-6

> <SYNONYMS>
2-(3,4-Dihydroxyphenyl)ethylamine; 3,4-Dihydroxyphenethylamine; 3,4-Dihydroxyphenylethylamine; 3-Hydroxytyramine; 4-(2-Aminoethyl)-1,2-benzenediol; 4-(2-Aminoethyl)-Pyrocatechol; 4-(2-Aminoethyl)benzene-1,2-diol; 4-(2-Aminoethyl)catechol; 4-(2-Aminoethyl)pyrocatechol; a-(3,4-Dihydroxyphenyl)-b-aminoethane; alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane; Deoxyepinephrine; Dopamin; Dopamina; Dopaminum; Dopastat; Dophamine; Dynatra; Hydroxytyramin; Hydroxytyramine; Intropin; Oxytyramine; Revimine; Revivan

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dopamine Agent; Sympathomimetic; Cardiotonic Agent; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402172D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4304

> <DATABASE_NAME>
t3db

> <SMILES>
OCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)

> <INCHI_KEY>
InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.155779836005145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-0.8035810240000001

> <ALOGPS_LOGS>
0.86

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.02280713040642

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201252954149806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.477742482637333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.0453

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxypropionic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4304

> <NAME>
Hydroxypropionic acid

> <CAS>
503-66-2

> <SYNONYMS>
2-Deoxyglycerate; 2-Deoxyglyceric acid; 3-Hydroxypropanoate; 3-Hydroxypropanoic acid; 3-Hydroxypropionate; 3-Hydroxypropionic acid; b-Hydroxypropionate; b-Hydroxypropionic acid; b-Lactate; b-Lactic acid; beta-Hydroxypropionate; beta-Hydroxypropionic acid; beta-Lactate; beta-Lactic acid; Ethylenelactate; Ethylenelactic acid; Hydracrylic acid; Hydroxypropionate

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402172D          

  7  6  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  6  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  2  7  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4307

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.05181986573707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6696493832413326

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.8398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4307

> <NAME>
D-Lactic acid

> <CAS>
10326-41-7

> <SYNONYMS>
(-)-Lactate; (-)-Lactic acid; (R)-(-)-Lactate; (R)-(-)-Lactic acid; (R)-2-Hydroxypropanoate; (R)-2-Hydroxypropanoic acid; (R)-2-Hydroxypropionate; (R)-2-Hydroxypropionic acid; (R)-a-Hydroxypropionate; (R)-a-Hydroxypropionic acid; (R)-alpha-Hydroxypropionate; (R)-alpha-Hydroxypropionic acid; (R)-Lactate; (R)-Lactic acid; D-(-)-Lactate; D-(-)-Lactic acid; D-2-Hydroxypropanoate; D-2-Hydroxypropanoic acid; D-2-Hydroxypropionate; D-2-Hydroxypropionic acid; D-Lactate; delta-(-)-Lactate; delta-(-)-Lactic acid; delta-2-Hydroxypropanoate; delta-2-Hydroxypropanoic acid; delta-2-Hydroxypropionate; delta-2-Hydroxypropionic acid; delta-Lactate; delta-Lactic acid; DLA; L-(+)-Lactate; L-Lactic acid; Propel; Tisulac

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402182D          

 13 12  0  0  1  0            999 V2000
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  4  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  4  7  1  6  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
  4 13  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4310

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](CC(O)=O)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.502516707920385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
175.048072403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-hydroxyethylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.5820724946666669

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
175.1394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.144344072495449

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.451775249460974

> <JCHEM_PKA_STRONGEST_BASIC>
0.6567542702822683

> <JCHEM_POLAR_SURFACE_AREA>
107.19000000000001

> <JCHEM_REFRACTIVITY>
36.498200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylaspartic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4310

> <NAME>
N-Acetyl-L-aspartic acid

> <CAS>
997-55-7

> <SYNONYMS>
(2S)-2-acetamidobutanedioate; (2S)-2-acetamidobutanedioic acid; (S)-2-(acetylamino)butanedioate; (S)-2-(acetylamino)butanedioic acid; (S)-2-(acetylamino)succinic acid; Acetyl-L-aspartate; Acetyl-L-aspartic acid; Acetylaspartate; Acetylaspartic acid; L-N-Acetylaspartate; L-N-Acetylaspartic acid; N-Acetyl-L-aspartate; N-Acetyl-S-aspartate; N-Acetyl-S-aspartic acid; N-Acetylaspartate; N-Acetylaspartic acid; NAA

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111411592D          

 34 37  0  0  1  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -2.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052   -2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224   -4.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -3.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253   -2.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843   -3.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  1  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  6  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  6  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  6  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
 19 29  1  6  0  0  0
 30 21  1  0  0  0  0
 22 31  1  6  0  0  0
 23 32  1  1  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4314

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=HVYWMOMLDIMFJA-FNOPAARDSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64144124699764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
386.354866094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MASS>
386.6535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholest-5-en-3-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4314

> <NAME>
Cholesterol

> <CAS>
57-88-5

> <SYNONYMS>
(+)-ent-Cholesterol; (-)-Cholesterol; (20bFH)-cholest-5-en-3b-ol; (3b)-cholest-5-en-3-ol; (3beta)-Cholest-5-en-3-ol; 20-Epi-cholesterol; 20-Iso-cholesterol; 20bFH-cholest-5-en-3b-ol; 3beta-Hydroxycholest-5-ene; 5-Cholesten-3B-ol; 5-Cholesten-3beta-ol; 5:6-Cholesten-3-ol; 5:6-Cholesten-3beta-ol; Cholest-5-en-3-ol; Cholest-5-en-3b-ol; Cholest-5-en-3beta-ol; Cholesterin; Cholesterine; Cholesterol base H; Cholesteryl alcohol; Cholestrin; Cholestrol; Cordulan; Dastar; Dusoline; Dusoran; Dythol; Epicholesterin; Epicholesterol; Fancol CH; Hydrocerin; Kathro; Lanol; Liquid crystal CN/9; Nimco cholesterol base H; Nimco cholesterol base No. 712; Super hartolan; Tegolan

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402212D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4318

> <DATABASE_NAME>
t3db

> <SMILES>
NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

> <INCHI_KEY>
InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.647790932368129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
75.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoacetic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-3.409459573132419

> <ALOGPS_LOGS>
0.87

> <JCHEM_MASS>
75.0666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3074568824727404

> <JCHEM_PKA_STRONGEST_BASIC>
9.240341660583645

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
16.0034

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4318

> <NAME>
Glycine

> <CAS>
56-40-6

> <SYNONYMS>
2-Aminoacetate; 2-Aminoacetic acid; Aciport; Amino-Acetate; Amino-Acetic acid; Aminoacetate; Aminoacetic acid; Aminoessigsaeure; Aminoethanoate; Aminoethanoic acid; G; Glicoamin; Gly; Glycin; Glycocoll; Glycolixir; Glycosthene; Glykokoll; Glyzin; Gyn-Hydralin; H2N-CH2-COOH; Hgly; Leimzucker; Padil

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid; Glycine Agent

$$$$

  Mrv0541 08291402212D          

 11 10  0  0  1  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4319

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.926083325007271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
146.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-3.39

> <JCHEM_LOGP>
-5.826603254711605

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
146.1445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0727229084296668

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.45953803662017734

> <JCHEM_PKA_STRONGEST_BASIC>
13.0668893457946

> <JCHEM_POLAR_SURFACE_AREA>
107.40000000000002

> <JCHEM_REFRACTIVITY>
44.0465

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L glutamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4319

> <NAME>
L-Glutamine

> <CAS>
56-85-9

> <SYNONYMS>
(2S)-2,5-diamino-5-oxopentanoate; (2S)-2,5-diamino-5-oxopentanoic acid; (2S)-2-amino-4-carbamoylbutanoate; (2S)-2-amino-4-carbamoylbutanoic acid; (S)-2,5-Diamino-5-oxopentanoate; (S)-2,5-Diamino-5-oxopentanoic acid; 2-Aminoglutaramic acid; Cebrogen; Earthlink Science Glutamine Chews Chocolate; gamma-Glutamine; Glavamin; Glumin; Glutamic acid 5-amide; Glutamic acid amide; Glutamine; Glutamine Express; Glutamine Fuel Mega; Glutamine fuel powder; L-(+)-Glutamine; L-2-Aminoglutaramic acid; L-2-Aminoglutaramidic acid; L-Glutamic acid 5-amide; L-Glutamic acid gamma-amide; L-glutamic acid γ-amide; L-Glutamid; L-Glutamide; L-Glutamin; L-Glutamine Power; L-Glutaminsaeure-5-amid; L-Glutaminsäure-5-amid; Levoglutamid; Levoglutamida; Levoglutamide; Levoglutamidum; Levoglutamina; NutreStore; Polyglutamine; Q; Stimulina

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 09111411592D          

  7  6  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  2  7  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4320

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.480336331374511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopropanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.8407879097329416

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474897471379417

> <JCHEM_PKA_STRONGEST_BASIC>
9.476905287351833

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
20.497300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-alanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4320

> <NAME>
L-Alanine

> <CAS>
56-41-7

> <SYNONYMS>
(2S)-2-Aminopropanoate; (2S)-2-Aminopropanoic acid; (S)-(+)-Alanine; (S)-2-amino-Propanoate; (S)-2-amino-Propanoic acid; (S)-2-Aminopropanoate; (S)-2-Aminopropanoic acid; (S)-Alanine; 2-Aminopropanoate; 2-Aminopropanoic acid; 2-Aminopropionate; 2-Aminopropionic acid; 2-Ammoniopropanoate; 2-Ammoniopropanoic acid; a-Alanine; a-Aminopropionate; a-Aminopropionic acid; Ala; Alanine; alpha-Alanine; alpha-Aminopropanoate; alpha-Aminopropanoic acid; alpha-Aminopropionate; alpha-Aminopropionic acid; L-(+)-Alanine; L-2-Aminopropanoate; L-2-Aminopropanoic acid; L-2-Aminopropionate; L-2-Aminopropionic acid; L-a-Alanine; L-a-Aminopropionate; L-a-Aminopropionic acid; L-alpha-Alanine; L-alpha-Aminopropionate; L-alpha-Aminopropionic acid; L-α-alanine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 08291402242D          

 64 68  0  0  0  0            999 V2000
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -4.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -4.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -4.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    4.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    3.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 11  1  0  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  2  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  2  0  0  0  0
 33  5  1  0  0  0  0
 34  6  1  0  0  0  0
 35  7  1  0  0  0  0
 36  8  1  0  0  0  0
 37  9  1  0  0  0  0
 38 10  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 25  1  0  0  0  0
 41 29  1  0  0  0  0
 42 26  2  0  0  0  0
 42 31  1  0  0  0  0
 43 27  2  0  0  0  0
 43 30  1  0  0  0  0
 44 28  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  2  0  0  0  0
 46 33  1  0  0  0  0
 47 34  2  0  0  0  0
 48 34  1  0  0  0  0
 49 35  2  0  0  0  0
 50 35  1  0  0  0  0
 51 36  2  0  0  0  0
 52 36  1  0  0  0  0
 53 37  2  0  0  0  0
 54 37  1  0  0  0  0
 55 38  2  0  0  0  0
 56 38  1  0  0  0  0
 57 39  2  0  0  0  0
 58 39  1  0  0  0  0
 59 40  2  0  0  0  0
 60 40  1  0  0  0  0
 61 13  1  0  0  0  0
 62 14  1  0  0  0  0
 63 15  1  0  0  0  0
 64 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4322

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)\C([H])=C4/N=C-1C(CCC(O)=O)=C4CC(O)=O)/C(CC(O)=O)=C3CCC(O)=O)C(CC(O)=O)=C2CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
InChIKey=VZVFNUAIRVUCEW-UJJXFSCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
85.30095635760358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
830.228281188

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H38N4O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <JCHEM_LOGP>
3.512340196666666

> <JCHEM_MASS>
830.7469

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.4816110444902044

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.108325482263556

> <JCHEM_POLAR_SURFACE_AREA>
355.76

> <JCHEM_REFRACTIVITY>
201.3214000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
uroporphyrin III

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4322

> <NAME>
Uroporphyrin III

> <CAS>
18273-06-8

> <SYNONYMS>
3,8,13,17-Tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropanoate; 3,8,13,17-Tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrapropanoic acid; 3,8,13,17-Tetramethyl-2,7,12,18-Porphinetetrapropionate; 3,8,13,17-Tetramethyl-2,7,12,18-Porphinetetrapropionic acid; Coproporphyrin III

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402272D          

 10  9  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4328

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCSC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.509756168445385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
149.051049291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.189326616871282

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
149.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
37.586

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4328

> <NAME>
L-Methionine

> <CAS>
63-68-3

> <SYNONYMS>
(2S)-2-amino-4-(methylsulfanyl)butanoate; (2S)-2-amino-4-(methylsulfanyl)butanoic acid; (L)-methionine; (S)-(+)-methionine; (S)-2-amino-4-(methylthio)-Butanoate; (S)-2-amino-4-(methylthio)-Butanoic acid; (S)-2-Amino-4-(methylthio)butanoate; (S)-2-Amino-4-(methylthio)butanoic acid; (S)-2-amino-4-(methylthio)butyric acid; (S)-methionine; 2-Amino-4-(methylthio)butyrate; 2-Amino-4-(methylthio)butyric acid; 2-Amino-4-methylthiobutanoate; 2-Amino-4-methylthiobutanoic acid; A-Amino-g-methylmercaptobutyrate; A-Amino-g-methylmercaptobutyric acid; Acimethin; alpha-Amino-alpha-aminobutyric acid; alpha-Amino-gamma-methylmercaptobutyrate; alpha-Amino-gamma-methylmercaptobutyric acid; Cymethion; G-Methylthio-a-aminobutyrate; G-Methylthio-a-aminobutyric acid; gamma-Methylthio-alpha-aminobutyrate; gamma-Methylthio-alpha-aminobutyric acid; H-Met-h; H-Met-oh; L(-)-Amino-alpha-amino-alpha-aminobutyric acid; L(-)-Amino-gamma-methylthiobutyric acid; L-(-)-Methionine; L-2-Amino-4-(methylthio)butyric acid; L-2-Amino-4-methylthiobutyric acid; L-a-Amino-g-methylthiobutyrate; L-a-Amino-g-methylthiobutyric acid; L-alpha-Amino-gamma-methylmercaptobutyric acid; L-alpha-Amino-gamma-methylthiobutyrate; L-alpha-Amino-gamma-methylthiobutyric acid; L-gamma-Methylthio-alpha-aminobutyric acid; L-Methionin; L-Methioninum; L-α-amino-γ-methylmercaptobutyric acid; Liquimeth; M; Mepron; MET; Methilanin; Methionine; Methioninum; Metionina; Neo-methidin; Poly-L-methionine; Polymethionine; S-Methionine; S-Methyl-L-homocysteine; Toxin WAR

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

$$$$

  Mrv0541 08291402272D          

 10  9  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  4  7  1  1  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4329

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.821417216956522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
132.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diaminopentanoic acid

> <ALOGPS_LOGP>
-3.64

> <JCHEM_LOGP>
-3.6582876081320586

> <ALOGPS_LOGS>
0.11

> <JCHEM_MASS>
132.161

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.666422703275891

> <JCHEM_PKA_STRONGEST_BASIC>
10.2868213384358

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
33.20850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ornithine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4329

> <NAME>
Ornithine

> <CAS>
70-26-8

> <SYNONYMS>
(+)-S-Ornithine; (S)-2,5-Diaminopentanoate; (S)-2,5-Diaminopentanoic acid; (S)-2,5-diaminovaleric acid; (S)-a,D-Diaminovalerate; (S)-a,D-Diaminovaleric acid; (S)-alpha,delta-Diaminovaleric acid; (S)-Ornithine; (S)-α,δ-diaminovaleric acid; 5-Amino-L-Norvaline; L-(-)-Ornithine; L-Ornithine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 08291402272D          

  8  7  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4330

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.95589682155052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
106.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.5187394846666669

> <ALOGPS_LOGS>
0.78

> <JCHEM_MASS>
106.0773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.495349861440904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4186061267841343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042760876836586

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
20.3835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4330

> <NAME>
Glyceric acid

> <CAS>
473-81-4

> <SYNONYMS>
(R)-glycerate; a,b-Hydroxypropionate; a,b-Hydroxypropionic acid; D-Glycerate; D-Glyceric acid; Glycerate

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402282D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4332

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CN=C(O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=NBAKTGXDIBVZOO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.107244043229153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
128.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-5,6-dihydropyrimidine-2,4-diol

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.2741599278474034

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
128.1292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.7424820765742695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2376700695160445

> <JCHEM_PKA_STRONGEST_BASIC>
4.58714907116183

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
31.3634

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-5,6-dihydropyrimidine-2,4-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4332

> <NAME>
Dihydrothymine

> <CAS>
696-04-8

> <SYNONYMS>
5,6-Dihydro-5-methyluracil; 5,6-Dihydrothymine; 5-Methyl-5,6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2,4(1H,3H)-dione; Dihydro-5-methyl-2,4(1H,3H)-Pyrimidinedione

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402302D          

 15 15  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    0.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
  3 13  1  6  0  0  0
  4 14  1  1  0  0  0
  5 15  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4345

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@](O)(CO)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=RFSUNEUAIZKAJO-ARQDHWQXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.268697405946856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.727992395711098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.284334729790022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981428882582282

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructose

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4345

> <NAME>
D-Fructose

> <CAS>
53188-23-1

> <SYNONYMS>
beta-D-Arabino-hexulose; beta-D-Fructofuranose; beta-D-Fructose; beta-delta-Arabino-hexulose; beta-delta-Fructofuranose; beta-delta-Fructose; beta-Fruit sugar; beta-Levulose; D-(-)-Fructose; delta-(-)-Fructose; delta-Fructose; FRU; Fructon; Fructose; Fructosteril; Levugen; Levulose; lnulon

> <TYPES>
Organic Compound; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402302D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4346

> <DATABASE_NAME>
t3db

> <SMILES>
NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

> <INCHI_KEY>
InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.624186878507668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanoic acid

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-3.173589452576714

> <ALOGPS_LOGS>
0.74

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084398800362644

> <JCHEM_PKA_STRONGEST_BASIC>
10.307201201262663

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
20.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β alanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4346

> <NAME>
Beta-Alanine

> <CAS>
107-95-9

> <SYNONYMS>
2-Carboxyethylamine; 3-Amino-Propanoate; 3-Amino-Propanoic acid; 3-Aminopropanoate; 3-Aminopropanoic acid; 3-Aminopropionate; 3-Aminopropionic acid; Abufene; B-Alanine; b-Alanine; b-Aminopropanoate; b-Aminopropanoic acid; b-Aminopropionate; b-Aminopropionic acid; beta Alanine; beta-Alanine; beta-Aminopropanoate; beta-Aminopropanoic acid; beta-Aminopropionate; beta-Aminopropionic acid; Omega-Aminopropionate; Omega-Aminopropionic acid; β-Alanine

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402312D          

 16 15  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 12  1  1  0  0  0
  3 13  1  6  0  0  0
  4 14  1  1  0  0  0
  5 15  1  6  0  0  0
  6 16  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4349

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <INCHI_KEY>
InChIKey=FBPFZTCFMRRESA-GUCUJZIJNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.992149818213065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
182.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
182.1718

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.40359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactitol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4349

> <NAME>
Galactitol

> <CAS>
608-66-2

> <SYNONYMS>
Ambap5938; D-Dulcitol; Dulcite; Dulcitol; Dulcose; Euonymit; Hexitol; Melampyrin; Melampyrit; Melampyrite; Melampyrum; Meso-galactitol

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291402312D          

 45 48  0  0  0  0            999 V2000
   10.4000   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    7.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    5.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3655    3.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -3.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0645   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6920   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2440   -1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237    6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856    3.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9841    3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981    2.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571    0.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    4.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0245   -1.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    1.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    2.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    4.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6986    4.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238   -2.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    5.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9416    4.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9875   -0.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 21 16  2  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 17  2  0  0  0  0
 25 14  1  0  0  0  0
 25 18  2  0  0  0  0
 26 13  2  0  0  0  0
 26 16  1  0  0  0  0
 27 14  2  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  2  0  0  0  0
 29 15  1  0  0  0  0
 29 23  2  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 26  1  0  0  0  0
 36 33  2  0  0  0  0
 37 27  1  0  0  0  0
 37 32  2  0  0  0  0
 38 30  2  0  0  0  0
 39 30  1  0  0  0  0
 40 31  2  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  1  0  0  0  0
 44 13  1  0  0  0  0
 45 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4350

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)C(\[H])=C2/N=C(O)C(C)=C2C=C)N1)=C1\N=C(O)C(C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

> <INCHI_KEY>
InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96854144292509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
584.263484904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H36N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.3221542480523243

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
584.6621

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.337249943194092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.976332913285641

> <JCHEM_PKA_STRONGEST_BASIC>
4.754403070155879

> <JCHEM_POLAR_SURFACE_AREA>
171.35999999999999

> <JCHEM_REFRACTIVITY>
169.93940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4350

> <NAME>
Bilirubin

> <CAS>
635-65-4

> <SYNONYMS>
(4Z,15Z)-Bilirubin IXa; (Z,Z)-Bilirubin IXa; 1,10,19,22,23,24-Hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-Biline-8,12-dipropionate; 1,10,19,22,23,24-Hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-Biline-8,12-dipropionic acid; 2,17-Diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoate; 2,17-Diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoic acid; 3-(2-((3-(2-Carboxyethyl)-4-methyl-5-((3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-3-yl)propanoate; 3-(2-((3-(2-Carboxyethyl)-4-methyl-5-((3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-2-yl)methyl)-4-methyl-5-((4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid; 3-(2-((3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl)methyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene; 3-[2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoate; 3-[2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid; 3-[2-[[3-(2-Carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoate; 3-[2-[[3-(2-Carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid; Bilirubin IX-alpha; Cholerythrin; Hematoidin

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402312D          

 22 21  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 11  1  1  0  0  0
 12  3  1  4  0  0  0
 12  9  2  0  0  0  0
  6 13  1  1  0  0  0
 13  7  2  0  0  0  0
  7 14  1  4  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20  4  1  0  0  0  0
  5 21  1  1  0  0  0
  6 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4352

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CS)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.457619235626538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
307.083805981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.3418175161547246

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
307.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.404932456789688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0125505562891273

> <JCHEM_PKA_STRONGEST_BASIC>
9.429191875177525

> <JCHEM_POLAR_SURFACE_AREA>
165.79999999999998

> <JCHEM_REFRACTIVITY>
70.15830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutathione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4352

> <NAME>
Glutathione

> <CAS>
70-18-8

> <SYNONYMS>
5-L-Glutamyl-L-cysteinylglycine; Agifutol S; Bakezyme RX; Copren; Deltathione; gamma-Glutamylcysteinylglycine; gamma-L-Glutamyl-L-cysteinyl-glycine; gamma-L-Glutamyl-L-cysteinylglycine; Glutathion; Glutathione red; Glutathione reduced; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; GSH; Isethion; L-g-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinyl-glycine; L-gamma-Glutamyl-L-cysteinylglycine; L-Glutamyl-L-cysteinylglycine; L-Glutathione; L-Glutathione reduce; Ledac; N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine; Neuthion; Red. glutathione; Reduced glutathione; Tathion; Tathione; Triptide

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 08291402332D          

 17 17  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  1  0  0  0
  4 15  1  6  0  0  0
  5 16  1  1  0  0  0
 17  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4356

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1

> <INCHI_KEY>
InChIKey=WQZGKKKJIJFFOK-GASJEMHNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.09668261372123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucose

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4356

> <NAME>
D-Glucose

> <CAS>
50-99-7

> <SYNONYMS>
(+)-Glucose; Anhydrous dextrose; Cerelose; Cerelose 2001; Clearsweet 95; Clintose L; Corn sugar; CPC hydrate; D(+)-Glucose; Dextropur; Dextrose; Dextrosol; Glucodin; Glucolin; Glucose; Goldsugar; Grape sugar; Meritose; Roferose st; Staleydex 111; Staleydex 95M; Tabfine 097(HS); Vadex

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402332D          

  9  8  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4359

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.191646990290074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
132.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedioic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.04608569766666663

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
132.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5589990451010864

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7599502336940396

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.138

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4359

> <NAME>
Glutaric acid

> <CAS>
110-94-1

> <SYNONYMS>
1,3-Propanedicarboxylate; 1,3-Propanedicarboxylic acid; 1,5-Pentanedioate; 1,5-Pentanedioic acid; Glutarate; Pentandioate; Pentandioic acid; Pentanedioate; Pentanedioic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09231415482D          

  9  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cd  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  3   1   1   2  -1   8  -1
M  END
> <DATABASE_ID>
T3D0383

> <DATABASE_NAME>
t3db

> <SMILES>
[Cd+].[O-]C(=O)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4.Cd/c5-3(6)1-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1/p-2

> <INCHI_KEY>
InChIKey=QVALNNPYACTOHK-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.325484611734986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
229.914865317

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C4H4CdO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ¹-cadmium(1+) ion butanedioate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.3984829673333332

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
228.484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.686912179291601

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.554166510976347

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
45.211200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ¹-cadmium(1+) ion succinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0383

> <NAME>
Cadmium succinate

> <CAS>
141-00-4

> <SYNONYMS>
Cadminate; Cadmium succinic acid

> <TYPES>
Inorganic Compound; Organic Compound; Cadmium Compound; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 08291402342D          

 11 10  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4364

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CC)[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.99898228329144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.5084066056000942

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7913082723326537

> <JCHEM_PKA_STRONGEST_BASIC>
9.591345628135606

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
34.093900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-isoleucine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4364

> <NAME>
L-Isoleucine

> <CAS>
73-32-5

> <SYNONYMS>
(2S,3S)-2-amino-3-methyl-Pentanoate; (2S,3S)-2-amino-3-methyl-Pentanoic acid; (2S,3S)-2-Amino-3-methylpentanoate; (2S,3S)-2-Amino-3-methylpentanoic acid; (2S,3S)-a-Amino-b-methyl-N-valerate; (2S,3S)-a-Amino-b-methyl-N-valeric acid; (2S,3S)-a-Amino-b-methylvalerate; (2S,3S)-a-Amino-b-methylvaleric acid; (2S,3S)-alph-Amino-beta-methylvalerate; (2S,3S)-alph-Amino-beta-methylvaleric acid; (2S,3S)-alpha-Amino-beta-merthyl-N-valerate; (2S,3S)-alpha-Amino-beta-merthyl-N-valeric acid; (2S,3S)-alpha-Amino-beta-merthylvalerate; (2S,3S)-alpha-Amino-beta-merthylvaleric acid; (2S,3S)-alpha-Amino-beta-methyl-N-valerate; (2S,3S)-alpha-Amino-beta-methyl-N-valeric acid; (2S,3S)-alpha-Amino-beta-methylvalerate; (2S,3S)-alpha-Amino-beta-methylvaleric acid; (S)-Isoleucine; (S,S)-Isoleucine; 2-Amino-3-methylpentanoate; 2-Amino-3-methylpentanoic acid; 2-Amino-3-methylvalerate; 2-Amino-3-methylvaleric acid; 2S,3S-Isoleucine; alpha-amino-beta-methylvaleric acid; Erythro-L-Isoleucine; I; Ile; Iso-leucine; Isoleucine; L-(+)-Isoleucine; L-Ile; [S-(R*,R*)]-2-Amino-3-methylpentanoate; [S-(R*,R*)]-2-Amino-3-methylpentanoic acid; α-amino-β-methylvaleric acid

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

$$$$

  Mrv0541 08291402352D          

 10  9  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5 10  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4365

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.246035302841221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.5861571715466434

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.787708882185853

> <JCHEM_PKA_STRONGEST_BASIC>
9.51901425787269

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
34.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-leucine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4365

> <NAME>
L-Leucine

> <CAS>
61-90-5

> <SYNONYMS>
(2S)-2-Amino-4-methylpentanoate; (2S)-2-Amino-4-methylpentanoic acid; (2S)-alpha-2-Amino-4-methylvaleric acid; (2S)-alpha-Leucine; (S)-(+)-Leucine; (S)-2-Amino-4-methylpentanoate; (S)-2-Amino-4-methylpentanoic acid; (S)-2-Amino-4-methylvalerate; (S)-2-Amino-4-methylvaleric acid; (S)-Leucine; 2-Amino-4-methylvaleric acid; 4-Methyl-L-Norvaline; L; L-(+)-Leucine; L-a-Aminoisocaproate; L-a-Aminoisocaproic acid; L-alpha-Aminoisocaproate; L-alpha-Aminoisocaproic acid; L-Leucin; L-Leuzin; Leu; Leucine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

$$$$

  Mrv0541 08291402352D          

 13 13  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4366

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.135041581966508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.469229772182635

> <JCHEM_PKA_STRONGEST_BASIC>
9.446936344396194

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
45.1163

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-phenylalanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4366

> <NAME>
L-Phenylalanine

> <CAS>
63-91-2

> <SYNONYMS>
(-)-beta-Phenylalanine; (L)-Phenylalanine; (S)-(-)-Phenylalanine; (S)-2-amino-3-phenylpropanoate; (S)-2-amino-3-phenylpropanoic acid; (S)-2-Amino-3-phenylpropionate; (S)-2-Amino-3-phenylpropionic acid; (S)-alpha-Amino-benzenepropanoate; (S)-alpha-Amino-benzenepropanoic acid; (S)-alpha-Amino-beta-phenylpropionate; (S)-alpha-Amino-beta-phenylpropionic acid; (S)-alpha-Aminobenzenepropanoate; (S)-alpha-Aminobenzenepropanoic acid; (S)-alpha-Aminohydrocinnamate; (S)-alpha-Aminohydrocinnamic acid; (S)-Phenylalanine; 3-Phenyl-L-alanine; alpha-Aminohydrocinnamate; alpha-Aminohydrocinnamic acid; beta-Phenyl-alpha-alanine; beta-Phenyl-L-alanine; beta-Phenylalanine; F; L-2-Amino-3-phenylpropionate; L-2-Amino-3-phenylpropionic acid; Phe; Phenyl-Alanine; Phenylalamine; Phenylalanine; β-phenyl-L-alanine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

$$$$

  Mrv0541 08291402352D          

  8  7  0  0  1  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4367

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.386129553588948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
105.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.8877352328917727

> <ALOGPS_LOGS>
0.66

> <JCHEM_MASS>
105.0926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.166073878847005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.033990015469951

> <JCHEM_PKA_STRONGEST_BASIC>
8.931303956589883

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
22.041

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-serine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4367

> <NAME>
L-Serine

> <CAS>
56-45-1

> <SYNONYMS>
(-)-Serine; (2S)-2-amino-3-Hydroxypropanoic acid; (S)-(-)-Serine; (S)-(−)-serine; (S)-2-amino-3-hydroxy-Propanoate; (S)-2-amino-3-hydroxy-Propanoic acid; (S)-2-Amino-3-hydroxypropanoate; (S)-2-Amino-3-hydroxypropanoic acid; (S)-a-Amino-b-hydroxypropionate; (S)-a-Amino-b-hydroxypropionic acid; (S)-alpha-Amino-beta-hydroxypropionate; (S)-alpha-Amino-beta-hydroxypropionic acid; (S)-b-Amino-3-hydroxypropionate; (S)-b-Amino-3-hydroxypropionic acid; (S)-beta-Amino-3-hydroxypropionate; (S)-beta-Amino-3-hydroxypropionic acid; (S)-Serine; 2-Amino-3-hydroxypropanoate; 2-Amino-3-hydroxypropanoic acid; 3-Hydroxy-L-Alanine; b-Hydroxy-L-alanine; beta-Hydroxy-L-alanine; beta-Hydroxyalanine; L-(-)-Serine; L-(−)-serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-2-aminopropionate; L-3-Hydroxy-2-aminopropionic acid; L-3-Hydroxy-alanine; L-Ser; L-Serin; S; Ser; Serine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 09111411592D          

 10  9  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  1  0  0  0
  2  6  1  1  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  2  9  1  1  0  0  0
  3 10  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4368

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)[C@]([H])(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1

> <INCHI_KEY>
InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.104668894201271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
119.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.4709635238772347

> <ALOGPS_LOGS>
0.60

> <JCHEM_MASS>
119.1192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95336930566473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688764

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
26.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threonine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4368

> <NAME>
L-Threonine

> <CAS>
72-19-5

> <SYNONYMS>
(2S)-threonine; (2S,3R)-(-)-Threonine; (2S,3R)-2-Amino-3-hydroxybutyrate; (2S,3R)-2-Amino-3-hydroxybutyric acid; (R-(R*,S*))-2-Amino-3-hydroxybutanoate; (R-(R*,S*))-2-Amino-3-hydroxybutanoic acid; (S)-Threonine; 2-Amino-3-hydroxybutanoate; 2-Amino-3-hydroxybutanoic acid; 2-Amino-3-hydroxybutyrate; 2-Amino-3-hydroxybutyric acid; L-(-)-Threonine; L-2-Amino-3-hydroxybutyrate; L-2-Amino-3-hydroxybutyric acid; L-alpha-Amino-beta-hydroxybutyrate; L-alpha-Amino-beta-hydroxybutyric acid; L-Threonin; L-α-amino-β-hydroxybutyric acid; Thr; Threonin; Threonine; [R-(R*,S*)]-2-amino-3-hydroxy-Butanoate; [R-(R*,S*)]-2-amino-3-hydroxy-Butanoic acid; [R-(R*,S*)]-2-Amino-3-hydroxybutanoate; [R-(R*,S*)]-2-Amino-3-hydroxybutanoic acid

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

$$$$

  Mrv0541 08291402352D          

 16 17  0  0  1  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
  9 12  1  1  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
  9 16  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4369

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.106787662231024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
204.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.0854569138833579

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
204.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1565885064574

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5439286383469866

> <JCHEM_PKA_STRONGEST_BASIC>
9.396082567807317

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
56.202799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tryptophan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4369

> <NAME>
L-Tryptophan

> <CAS>
73-22-3

> <SYNONYMS>
(-)-tryptophan; (2S)-2-amino-3-(1H-indol-3-yl)propanoate; (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid; (L)-tryptophan; (S)-1H-Indole-3-alanine; (S)-2-Amino-3-(3-indolyl)propionic acid; (S)-a-Amino-1H-indole-3-propanoate; (S)-a-Amino-1H-indole-3-propanoic acid; (S)-a-amino-b-indolepropionate; (S)-a-amino-b-indolepropionic acid; (S)-a-Aminoindole-3-propionate; (S)-a-Aminoindole-3-propionic acid; (S)-alpha-Amino-1H-indole-3-propanoate; (S)-alpha-Amino-1H-indole-3-propanoic acid; (S)-alpha-Amino-beta-(3-indolyl)-propionic acid; (S)-alpha-amino-beta-indolepropionate; (S)-alpha-amino-beta-indolepropionic acid; (S)-alpha-Aminoindole-3-propionate; (S)-alpha-Aminoindole-3-propionic acid; (S)-tryptophan; (S)-α-amino-1H-indole-3-propanoic acid; 1-beta-3-Indolylalanine; 1beta-3-Indolylalanine; 1H-Indole-3-Alanine; 2-Amino-3-indolylpropanoate; 2-Amino-3-indolylpropanoic acid; 3-(1H-Indol-3-yl)-L-Alanine; 3-Indol-3-ylalanine; alpha'-Amino-3-indolepropionic acid; alpha-Aminoindole-3-propionic acid; Alti-Tryptophan; Ardeytropin; H-TRP-oh; Indole-3-alanine; Kalma; L-(-)-Tryptophan; L-(−)-tryptophan; L-alpha-Amino-3-indolepropionic acid; L-alpha-Aminoindole-3-propionic acid; L-b-3-Indolylalanine; L-beta-3-Indolylalanine; L-Tryptofan; L-Tryptophane; L-β-3-indolylalanine; Lopac-T-0254; Lyphan; Optimax; Pacitron; Sedanoct; Triptofano; Trofan; Trp; Tryptacin; Tryptan; Tryptophan; Tryptophane; Tryptophanum; W

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Antidepressive Agent, Second-Generation; Amino Acid, Essential

$$$$

  Mrv0541 08291402352D          

 14 14  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4371

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.115446526423174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
181.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
181.1885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533611

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4371

> <NAME>
L-Tyrosine

> <CAS>
60-18-4

> <SYNONYMS>
(-)-a-Amino-p-hydroxyhydrocinnamate; (-)-a-Amino-p-hydroxyhydrocinnamic acid; (-)-alpha-Amino-p-hydroxyhydrocinnamate; (-)-alpha-Amino-p-hydroxyhydrocinnamic acid; (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; (S)-(-)-Tyrosine; (S)-2-Amino-3-(p-hydroxyphenyl)propionate; (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid; (S)-3-(p-Hydroxyphenyl)alanine; (S)-a-amino-4-hydroxy-Benzenepropanoate; (S)-a-amino-4-hydroxy-Benzenepropanoic acid; (S)-a-Amino-4-hydroxybenzenepropanoate; (S)-a-Amino-4-hydroxybenzenepropanoic acid; (S)-alpha-amino-4-hydroxy-Benzenepropanoate; (S)-alpha-amino-4-hydroxy-Benzenepropanoic acid; (S)-alpha-Amino-4-hydroxybenzenepropanoate; (S)-alpha-Amino-4-hydroxybenzenepropanoic acid; (S)-Tyrosine; (S)-α-amino-4-hydroxybenzenepropanoic acid; (−)-α-amino-p-hydroxyhydrocinnamic acid; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoate; 2-Amino-3-(4-hydroxyphen yl)-2-amino-3-(4-hydroxyphenyl)-Propanoic acid; 3-(4-Hydroxyphenyl)-L-alanine; 4-Hydroxy-L-Phenylalanine; Benzenepropanoate; Benzenepropanoic acid; L-p-Tyrosine; L-Tyrosin; p-Tyrosine; Rxosine; Tyr; Tyrosine; Y

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 08291409232D          

 21 20  0  0  1  0            999 V2000
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
  7 12  1  1  0  0  0
 13  6  1  0  0  0  0
  8 13  1  6  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
  7 20  1  1  0  0  0
  8 21  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4398

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCCCN[C@@]([H])(CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.25202381051713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
276.132136382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-5.407435330625966

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
276.2863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.375174811126724

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4444535649435268

> <JCHEM_PKA_STRONGEST_BASIC>
10.892138404544818

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
63.953

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saccharopine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4398

> <NAME>
Saccharopine

> <CAS>
997-68-2

> <SYNONYMS>
(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; epsilon-N-(L-Glutar-2-yl)-L-lysine; L-N-(5-Amino-5-carboxypentyl)-Glutamic acid; L-Saccharopin; L-Saccharopine; N(6)-(L-1,3-Dicarboxypropyl)-L-lysine; N-(5-Amino-5-carboxypentyl)-glutamic acid; N-(5-Amino-5-carboxypentyl)-L-glutamic acid; N-[(5S)-5-Amino-5-carboxypentyl]-L-Glutamic acid; N6-(L-1,3-Dicarboxypropyl)-L-lysine; Saccharopin

> <TYPES>
Organic Compound; Amine; Food Toxin; Mammal Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291409242D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4404

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.057585381119232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanedioic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.21186901000000008

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
118.088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.256772105384455

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4752703991264857

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
23.5623

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylmalonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4404

> <NAME>
Methylmalonic acid

> <CAS>
516-05-2

> <SYNONYMS>
1,1-Ethanedicarboxylate; 1,1-Ethanedicarboxylic acid; 2-Methylmalonate; 2-Methylmalonic acid; Isosuccinate; Isosuccinic acid; Methyl-Malonate; Methyl-Malonic acid; Methyl-Propanedioate; Methyl-Propanedioic acid; Methylmalonate; Methylpropanedioate; Methylpropanedioic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403292D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4425

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

> <INCHI_KEY>
InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.046076576776876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
116.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
1.3093960786666665

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
116.1152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3715855069017753

> <JCHEM_PKA_STRONGEST_BASIC>
-9.71868553071473

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.191100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketoisovalerate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4425

> <NAME>
Alpha-ketoisovaleric acid

> <CAS>
759-05-7

> <SYNONYMS>
2-Keto-3-Methylbutyrate; 2-Keto-3-Methylbutyric acid; 2-Ketoisovalerate; 2-Ketoisovaleric acid; 2-Ketoisvaleric acid; 2-Ketovaline; 2-Oxo-3-methyl-butyrate; 2-Oxo-3-methylbutanoate; 2-Oxo-3-methylbutanoic acid; 2-Oxo-3-methylbutyrate; 2-Oxo-3-methylbutyric acid; 2-Oxoisopentanoate; 2-Oxoisovalerate; 2-Oxoisovaleric acid; 3-Methyl-2-oxo-Butanoate; 3-Methyl-2-oxo-Butanoic acid; 3-Methyl-2-oxo-Butyrate; 3-Methyl-2-oxo-Butyric acid; 3-Methyl-2-oxobutanoate; 3-Methyl-2-oxobutanoic acid; 3-Methyl-2-oxobutinoate; 3-Methyl-2-oxobutinoic acid; 3-Methyl-2-oxobutyrate; 3-Methyl-2-oxobutyric acid; a-Keto-b-Methylbutyrate; a-Keto-b-Methylbutyric acid; a-Keto-Isovalerate; a-Keto-Isovaleric acid; a-Ketoisovalerate; a-Ketoisovaleric acid; a-Oxo-b-methylbutyrate; a-Oxo-b-methylbutyric acid; a-Oxoisovalerate; a-Oxoisovaleric acid; alpha-Keto-beta-Methylbutyrate; alpha-Keto-beta-Methylbutyric acid; alpha-Keto-Isovalerate; alpha-Keto-Isovaleric acid; alpha-Ketoisovalerate; Alpha-Ketoisovaleric acid; alpha-Ketoisovaleric acid; alpha-Ketovaline; alpha-Oxo-beta-methylbutyrate; alpha-Oxo-beta-methylbutyric acid; alpha-Oxoisovalerate; alpha-Oxoisovaleric acid; Dimethylpyruvate; Dimethylpyruvic acid; Isopropylglyoxylate; Isopropylglyoxylic acid; Ketovaline; α-Ketoisovalerate; α-Ketoisovaleric acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403292D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4426

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=BKAJNAXTPSGJCU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.996831449930312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
130.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-oxopentanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.4979975616666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
130.1418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528051095084082

> <JCHEM_PKA_STRONGEST_BASIC>
-9.662090237480372

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.7662

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketoisocaproate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4426

> <NAME>
Ketoleucine

> <CAS>
816-66-0

> <SYNONYMS>
2-Keto-4-Methylvalerate; 2-Keto-4-Methylvaleric acid; 2-Ketoisocaproate; 2-Ketoisocaproic acid; 2-Oxo-4-methylpentanoate; 2-Oxo-4-methylpentanoic acid; 2-Oxo-4-methylvalerate; 2-Oxo-4-methylvaleric acid; 2-Oxoisocaproate; 2-Oxoisocaproic acid; 2-Oxoleucine; 4-Methyl-2-oxo-Valerate; 4-Methyl-2-oxo-Valeric acid; 4-Methyl-2-oxopentanoate; 4-Methyl-2-oxopentanoic acid; a-Ketoisocaproate; a-Ketoisocaproic acid; a-Ketoisocapronate; a-Ketoisocapronic acid; a-Oxoisocaproate; a-Oxoisocaproic acid; alpha-Keto-isocaproate; alpha-Keto-isocaproic acid; alpha-Ketoisocaproate; alpha-Ketoisocaproic acid; alpha-Ketoisocapronate; alpha-Ketoisocapronic acid; alpha-Oxoisocaproate; alpha-Oxoisocaproic acid; Ketoisocaproate; Ketoisocaproic acid; Methyloxovalerate; Methyloxovaleric acid; Oxoisocaproate; Oxoisocaproic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403302D          

 31 32  0  0  1  0            999 V2000
    4.9540   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -3.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -4.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    3.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    3.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    2.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    1.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    2.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    1.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    2.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    2.8941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.7703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    1.8322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -2.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
  8 11  1  6  0  0  0
 11  9  1  0  0  0  0
  5 12  1  1  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 22  4  1  0  0  0  0
 23  6  1  0  0  0  0
 23  8  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  2  0  0  0  0
 26 24  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  2  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  2  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4430

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
InChIKey=AHCYMLUZIRLXAA-SHYZEUOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16028412229906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
467.973612734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N2O14P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-2.114266263666666

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
468.1417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314784143754037

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952845117869641

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403567887502565

> <JCHEM_POLAR_SURFACE_AREA>
242.17999999999992

> <JCHEM_REFRACTIVITY>
83.99529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxyuridine triphosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4430

> <NAME>
Deoxyuridine triphosphate

> <CAS>
1173-82-6

> <SYNONYMS>
2'-Deoxyuridine 5'-triphosphate; 2'-Deoxyuridine-5'-triphosphorate; 2'-Deoxyuridine-5'-triphosphoric acid; 2'-Deoxyuridine-5'-triphosphoric acid = dUTP; Deoxy-UTP; Deoxyuridine triphosphic acid; Deoxyuridine-5'-Triphosphate; dUTP

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111411592D          

 12 11  0  0  1  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  1  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
T3D4434

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CSS(O)(=O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1

> <INCHI_KEY>
InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.039067639763136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
199.969287267

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C3H6NO5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(sulfosulfanyl)propanoate

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.348351581435501

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
200.214

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1699046078189745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8719924638681897

> <JCHEM_PKA_STRONGEST_BASIC>
8.989135848858345

> <JCHEM_POLAR_SURFACE_AREA>
120.52000000000001

> <JCHEM_REFRACTIVITY>
49.479200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-sulfo-L-cysteinate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4434

> <NAME>
S-Sulfocysteine

> <CAS>
1637-71-4

> <SYNONYMS>
Cysteine-S-sulfate; Cysteine-S-sulfonate; Cysteine-S-sulfonic acid; Cysteinyl-S-sulfonate; Cysteinyl-S-sulfonic acid; L-Cysteine S-sulfate; S-Sulfo-L-cysteine; S-Sulphocysteine

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403312D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4435

> <DATABASE_NAME>
t3db

> <SMILES>
NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

> <INCHI_KEY>
InChIKey=DZGWFCGJZKJUFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.328989900295769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.084063979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)phenol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6797131598312175

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
137.179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410817992116419

> <JCHEM_PKA_STRONGEST_BASIC>
9.663317955732815

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
41.2673

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyramine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4435

> <NAME>
Tyramine

> <CAS>
51-67-2

> <SYNONYMS>
2-(4'-Hydroxyphenyl)ethylamine; 2-(4-Hydroxyphenyl)ethylamine; 2-(p-Hydroxyphenyl)ethylamine; 4- (2-Aminoethyl)-Phenol; 4-(2-Aminoethyl)-Phenol; 4-(2-Aminoethyl)-phenol(thyramin); 4-(2-Aminoethyl)phenol; 4-Hydroxy-b-phenylethylamine; 4-Hydroxy-Benzeneethanamine; 4-Hydroxy-beta-phenylethylamine; 4-Hydroxyphenethylamine; 4-Hydroxyphenylethylamine; a-(4-Hydroxyphenyl)-b-aminoethane; alpha-(4-Hydroxyphenyl)-beta-aminoethane; alpha.-(4-Hydroxyphenyl)-beta-aminoethane; b-(4-Hydroxyphenyl)ethylamine; beta-(4-Hydroxyphenyl)ethylamine; p-(2-Aminoethyl)-Phenol; p-(2-Aminoethyl)phenol; P-beta-Aminoethylphenol; P-Hydroxy-b-phenethylamine; P-Hydroxy-b-phenylethylamine; P-Hydroxy-beta-phenethylamine; P-Hydroxy-beta-phenylethylamine; P-Hydroxyphenethylamine; P-Hydroxyphenylethylamine; P-Tyramine; Systogene; Tenosin-wirkstoff; Tocosine; Tyramin; Tyramine base; Tyrosamine; Uteramine

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403312D          

 48 52  0  0  0  0            999 V2000
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  2  0  0  0  0
 26 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  2  0  0  0  0
 28 15  1  0  0  0  0
 28 20  2  0  0  0  0
 29 14  1  0  0  0  0
 29 21  2  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  1  0  0  0  0
 31 23  2  0  0  0  0
 32 16  1  0  0  0  0
 32 24  2  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 25  1  0  0  0  0
 37 29  1  0  0  0  0
 38 26  1  0  0  0  0
 38 31  1  0  0  0  0
 39 27  1  0  0  0  0
 39 30  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44 34  1  0  0  0  0
 45 35  2  0  0  0  0
 46 35  1  0  0  0  0
 47 36  2  0  0  0  0
 48 36  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4438

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C2CC3=C(C)C(CCC(O)=O)=C(CC4=C(CCC(O)=O)C(C)=C(CC5=C(CCC(O)=O)C(C)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

> <INCHI_KEY>
InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.41480104096496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
660.315914404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H44N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
4.891239218666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
660.7566

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.229360781234833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8015317067975603

> <JCHEM_POLAR_SURFACE_AREA>
212.35999999999996

> <JCHEM_REFRACTIVITY>
181.86080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coproporphyrinogen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4438

> <NAME>
Coproporphyrinogen III

> <CAS>
2624-63-7

> <SYNONYMS>
3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoate; 3,8,13,17-Tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropanoic acid; 5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-2,7,12,18-Porphinetetrapropionate; 5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-2,7,12,18-Porphinetetrapropionic acid; 5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-21H,23H-Porphine-2,7,12,18-tetrapropanoate; 5,10,15,20,22,24-Hexahydro-3,8,13,17-tetramethyl-21H,23H-Porphine-2,7,12,18-tetrapropanoic acid; Coproporphyrinogen; Coproporphyrinogen-III

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403322D          

 46 50  0  0  0  0            999 V2000
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  2  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  2  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  2  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  2  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  1  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 43 13  1  0  0  0  0
 44 14  1  0  0  0  0
 45 15  1  0  0  0  0
 46 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4440

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(C)C(CCC(O)=O)=C(N4)\C([H])=C4/N=C-1C(C)=C4CCC(O)=O)/C(C=C)=C3C)C(C=C)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
InChIKey=KSFOVUSSGSKXFI-UJJXFSCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
66.09114646213011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
562.258005596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H34N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_LOGP>
6.778796967715938

> <JCHEM_MASS>
562.6582

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.128117407779678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.684359896427432

> <JCHEM_PKA_STRONGEST_BASIC>
4.9588352293730145

> <JCHEM_POLAR_SURFACE_AREA>
131.96

> <JCHEM_REFRACTIVITY>
163.8112

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
protoporphyrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4440

> <NAME>
Protoporphyrin IX

> <CAS>
553-12-8

> <SYNONYMS>
3,3'-(3,7,12,17-Tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionate; 3,3'-(3,7,12,17-Tetramethyl-8,13-divinyl-21H,23H-porphine-2,18-diyl)-bis-propionic acid; 3,3'-(3,7,12,17-Tetramethyl-8,13-divinylporphine-2,18-diyl)di; Kammerer'S prophyrin; Ooporphyrin; Porphyrinogen IX; PpIX; Protoporphyrin; Protoporphyrin-IX

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403322D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4444

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

> <INCHI_KEY>
InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.244343415715555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanoic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.47719013266666654

> <ALOGPS_LOGS>
0.68

> <JCHEM_MASS>
74.0785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7546711681673255

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.2706

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4444

> <NAME>
Propionic acid

> <CAS>
79-09-4

> <SYNONYMS>
Adofeed; Antischim B; Carboxyethane; Ethanecarboxylate; Ethanecarboxylic acid; Ethylformate; Ethylformic acid; Luprosil; Metacetonate; Metacetonic acid; Methylacetate; Methylacetic acid; MonoProp; Propanate; Propanoate; Propanoic acid; Propcorn; Propionate; Propkorn; Prozoin; Pseudoacetate; Pseudoacetic acid; Toxi-Check

> <TYPES>
Organic Compound; Food Toxin; Mammal Toxin; Metabolite; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403342D          

 22 21  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4454

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)

> <INCHI_KEY>
InChIKey=RLCKHJSFHOZMDR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06576789734166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.302830524

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H40O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,11,15-tetramethylhexadecanoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.404659163

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MASS>
312.5304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.040832283720321

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.27799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytanic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4454

> <NAME>
Phytanic acid

> <CAS>
14721-66-5

> <SYNONYMS>
3,7,11,15-Tetramethyl-hexadecanoate; 3,7,11,15-Tetramethyl-hexadecanoic acid; 3,7,11,15-Tetramethyl-hexadecansaeure; 3,7,11,15-Tetramethylhexadecanoate; 3,7,11,15-Tetramethylhexadecanoic acid; 3,7,11,15-Tetramethylhexadecoanoate; 3,7,11,15-Tetramethylhexadecoanoic acid; Phytanate; Phytanoate; Phytanoic acid

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403342D          

 32 34  0  0  1  0            999 V2000
    0.3722    4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    5.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0567    5.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1787    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    5.5180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3624    4.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    4.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2301    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    6.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    2.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    3.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    3.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    4.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    4.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    5.1824    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.5156    4.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    6.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    5.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    4.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
  7 16  1  1  0  0  0
 17 12  1  0  0  0  0
 18  5  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  2  0  0  0  0
 20  9  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 14 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
  7 28  1  1  0  0  0
  8 29  1  6  0  0  0
 10 30  1  1  0  0  0
 11 31  1  1  0  0  0
 14 32  1  6  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
T3D4456

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC[S+](C)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

> <INCHI_KEY>
InChIKey=MEFKEPWMEQBLKI-AIRLBKTGSA-O

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49775606780571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
399.144514986

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H23N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.322451504167581

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
399.445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.44425067100384

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7050832608160844

> <JCHEM_PKA_STRONGEST_BASIC>
9.414380950780362

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
96.23489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SAMe

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4456

> <NAME>
S-Adenosylmethionine

> <CAS>
29908-03-0

> <SYNONYMS>
(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine; (3S)-5'-[(3-amino-3-Carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt; 2-S-Adenosyl-L-methionine; 5'-Deoxyadenosine-5'-L-methionine disulfate ditosylate; 5'-Deoxyadenosine-5'-L-methionine disulphate ditosylate; Active methionine; Acylcarnitine; Ademetionine; Adenosylmethionine; AdoMet; Donamet; L-S-Adenosylmethionine; S-(5'-Adenosyl)-L-methionine; S-(5'-Deoxyadenosin-5'-yl)-L-methionine; S-Adenosyl methionine; S-Adenosyl-L-methionine; S-Adenosyl-L-Methionine Disulfate Tosylate; S-Adenosyl-L-Methionine Disulphate Tosylate; S-Adenosyl-methionine; SAM; Sam-Sulfate; SAMe; SAMe Rx-Mood; [1-(Adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 08291403352D          

  9  8  0  0  0  0            999 V2000
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4461

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)

> <INCHI_KEY>
InChIKey=UKFXDFUAPNAMPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.826925829780084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
132.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylpropanedioic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.6564376749999998

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MASS>
132.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.580590600104313

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.495963643151088

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.163300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylmalonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4461

> <NAME>
Ethylmalonic acid

> <CAS>
601-75-2

> <SYNONYMS>
1,1-Propanedicarboxylate; 1,1-Propanedicarboxylic acid; a-Carboxybutyrate; a-Carboxybutyric acid; alpha-Carboxybutyrate; alpha-Carboxybutyric acid; Ethyl-Malonic acid; Ethylmalonate

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403372D          

 42 45  0  0  1  0            999 V2000
   -0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    4.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    5.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736    3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7323    3.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5667    3.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6286    4.6354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8400    3.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1457    3.1647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2077    4.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5047    2.7231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8487    4.5624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9527    3.3362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4468    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146    4.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5937    3.7777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4355    4.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    5.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    4.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    4.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    3.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806    4.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    2.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307    2.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    3.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568    2.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    5.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    3.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15  6  1  0  0  0  0
 16  2  1  1  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  1  0  0  0
 20  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  1  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  1  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 23  1  0  0  0  0
 18 28  1  6  0  0  0
 22 29  1  6  0  0  0
 23 30  1  6  0  0  0
 31 25  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  1  0  0  0
 16 34  1  6  0  0  0
 17 35  1  1  0  0  0
 18 36  1  1  0  0  0
 19 37  1  6  0  0  0
 20 38  1  6  0  0  0
 21 39  1  6  0  0  0
 22 40  1  1  0  0  0
 23 41  1  1  0  0  0
 24 42  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4474

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.23567952895641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
450.334524582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.9146180650000013

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
450.6511

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618758291832509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944064032502225

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
124.56579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4474

> <NAME>
3a,7a,12a-Trihydroxy-5b-cholestanoic acid

> <CAS>
33964-75-9

> <SYNONYMS>
(25R)-3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-oate; (25R)-3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholestan-26-oic acid; 3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestanate; 3a,7a,12a-Trihydroxy-5b-cholestanoate; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid

> <TYPES>
Organic Compound; Food Toxin; Mammal Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403382D          

 15 15  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  3  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4476

> <DATABASE_NAME>
t3db

> <SMILES>
CN(CC1=CN=C(Cl)C=C1)C(\C)=N\C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+

> <INCHI_KEY>
InChIKey=WCXDHFDTOYPNIE-RIYZIHGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.347093171695626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.067224079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethenimidamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.1143404220000002

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
222.674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.164887184524681

> <JCHEM_POLAR_SURFACE_AREA>
52.28

> <JCHEM_REFRACTIVITY>
60.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamiprid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4476

> <NAME>
Acetamiprid

> <CAS>
135410-20-7

> <SYNONYMS>
(e)-N-((6-chloro-3-Pyridinyl)methyl)-n'-cyano-N-methylethanimidamide; (e)-N-(6-chloro-3-Pyridyl)methyl-n'-cyano-N-methylacetamidine

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Amide; Insecticide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 08291403382D          

 14 14  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  4  0  0  0
 10  7  2  0  0  0  0
 11  5  1  4  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4477

> <DATABASE_NAME>
t3db

> <SMILES>
CCN=C1NC(NC(Cl)=N1)=NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.621616141140315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
215.09377318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-chloro-4-(ethylimino)-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.7573848573333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
215.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.068152203639315

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.566476823963431

> <JCHEM_PKA_STRONGEST_BASIC>
6.326447461576564

> <JCHEM_POLAR_SURFACE_AREA>
61.14

> <JCHEM_REFRACTIVITY>
56.6448

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-chloro-6-(ethylimino)-1,3-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4477

> <NAME>
Atrazine

> <CAS>
1912-24-9

> <SYNONYMS>
1-Chloro-3-(ethylamino)-5-(isopropylamino)-2,4,6-triazine; 1-Chloro-3-(ethylamino)-5-(isopropylamino)-S-triazine; 2-Aethylamino-4-chlor-6-isopropylamino-1,3,5-triazin; 2-Chloro-4-(2-propylamino)-6-(ethylamino)-S-triazine; 2-Chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine; 2-Chloro-4-(ethylamino)-6-(isopropylamino)-S-Triazine; 2-Chloro-4-ethylamineisopropylamine-S-triazine; 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine; 2-Chloro-4-ethylamino-6-isopropylamino-S-Triazine; 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE; 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE; 2-Ethylamino-4-isopropylamino-6-chloro-S-triazine; 6-Chloro-4-(ethylamino)-2-(isopropylamino)-S-triazine; 6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 6-Chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine; 6-Chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine; Aatram; Aatrex; Aatrex 4L; Aatrex 4LC; Aatrex 80W; Aatrex nine-O; Actinite PK; Akticon; Aktikon; Aktikon PK; Aktinit A; Aktinit PK; Argezin; Atazinax; Atraflow; Atraflow plus; Atranex; Atrasine; Atrataf; Atratol; Atratol A; Atrazin; Atrazine 4L; Atrazine 80W; Atred; Atrex; Attrex; ATZ; Azinotox 500; Candex; Cekuzina-T; Chromozin; Crisamina; Crisatrina; Crisazine; Cyazin; Farmco atrazine; Farmozine; Fenamin; Fenamine; Fenatrol; Fogard; Gesaprim; Gesaprim 50; Gesoprim; Griffex; Griffex 4L; Herbatoxol; Hungazin; Hungazin PK; Inakor; Laddock; Maizina; Mebazine; Oleogesaprim; Pitezin; Primatol; Primatol A; Primaze; Primoleo; Radazin; Radazin T; Radizin; Radizine; Strazine; Triazine A 1294; Vectal; Vectal SC; Weedex A; Wonuk; Zeaphos; Zeapos; Zeazin; Zeazine; Zeopos

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Metabolite; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403382D          

 28 29  0  0  0  0            999 V2000
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  4  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25 12  1  0  0  0  0
 26  2  1  0  0  0  0
 26 13  1  0  0  0  0
 27  3  1  0  0  0  0
 27 14  1  0  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4478

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1CS(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

> <INCHI_KEY>
InChIKey=XMQFTWRPUQYINF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59573164797113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
410.08961964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N4O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)methyl]benzoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.3201183824333738

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
410.402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.314421023754832

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.443131328238076

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4177241752734101

> <JCHEM_POLAR_SURFACE_AREA>
149.29999999999998

> <JCHEM_REFRACTIVITY>
100.44509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bensulfuron-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4478

> <NAME>
Bensulfuron-methyl

> <CAS>
83055-99-6

> <SYNONYMS>
Bensulfuron methyl; Methyl bensulfuron

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403382D          

 16 17  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4479

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3

> <INCHI_KEY>
InChIKey=ZOMSMJKLGFBRBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.311392474672772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.05686295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(propan-2-yl)-3,4-dihydro-1H-2λ⁶,1,3-benzothiadiazine-2,2,4-trione

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.7569265700000002

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
240.279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7333710560209443

> <JCHEM_PKA_STRONGEST_BASIC>
-9.679852236221786

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
59.75840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bentazon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4479

> <NAME>
Bentazon

> <CAS>
25057-89-0

> <TYPES>
Organic Compound; Pesticide; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403382D          

 21 21  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4480

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)NC1=C(C=C(C=C1N(=O)=O)C(C)(C)C)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3

> <INCHI_KEY>
InChIKey=SPNQRCTZKIBOAX-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.43177268392437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
295.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(butan-2-yl)-4-tert-butyl-2,6-dinitroaniline

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.816953967

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
295.3342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.865657219468677

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3254509707824722

> <JCHEM_POLAR_SURFACE_AREA>
103.66999999999999

> <JCHEM_REFRACTIVITY>
83.25849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butralin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4480

> <NAME>
Butralin

> <CAS>
33629-47-9

> <TYPES>
Organic Compound; Pesticide; Amine; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09051417122D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0035

> <DATABASE_NAME>
t3db

> <SMILES>
BrCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
InChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.74054800275168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
185.867975422

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4Br2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromoethane

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.8714951566666664

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
187.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.6226

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromoethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0035

> <NAME>
1,2-Dibromoethane

> <CAS>
106-93-4

> <SYNONYMS>
1,2,Dibromoethane; 1,2-Dibromoethane(Ethylene bromide); 1,2-Dibromomethane; 1,2-Ethylene dibromide; Alpha,beta-dibromoethane; Alpha,omega-dibromoethane; Bromofume; Celmide; DBE; Dibromoethane; Dibromoethylene; Dowfume; Edabrom; EDB; Ethylene Bromide; Ethylene Dibromide; Garden dowfume; Glycol bromide; Glycol dibromide; Iscobrome D; Kopfume; Nefis; Nephis; Sanhyuum; Soilbrom; Soilfume; SYM dibromoethane; SYM-dibromoethane; Unifume

> <TYPES>
Organic Compound; Organochloride; Gasoline Additive/Component; Pesticide; Organobromide; Bromide Compound; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403392D          

 14 13  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4481

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC(=O)N(CC(C)C)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

> <INCHI_KEY>
InChIKey=BMTAFVWTTFSTOG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.905945397356337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
217.150035053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(2-methylpropyl)(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.532620788666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
217.371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
64.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sutan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4481

> <NAME>
Butylate

> <CAS>
2008-41-5

> <SYNONYMS>
Butylic acid; S-Ethyl N,N-diisobutylthiocarbamate; Sutan

> <TYPES>
Organic Compound; Pesticide; Ether; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 08291403392D          

 18 19  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    2.6499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4482

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2

> <INCHI_KEY>
InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
30.031629413182117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
346.910810055

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9Cl4NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.948791137333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
349.061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.892796004799543

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
77.48929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crisfolatan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4482

> <NAME>
Captafol

> <CAS>
2425-06-1

> <SYNONYMS>
3a,4,7,7a-Tetrahydro-2-[(1,1,2,2-tetrachloroethyl)thio]-1H-isoindole-1,3(2H)-dione, 9CI; Alfloc; Arborseal; Difolatan, JMAF; Folcid; Foltaf; Haipen 50; N-(1,1,2,2-Tetrachloroethylthio)-4-cyclohexene-1,2-dicarboximide, 8CI; Nalco 7046; Proxel EF; Saprirearine; Tetrachloroethylthiotetrahydrophthalimide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amide; Food Toxin; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403392D          

 16 17  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  4  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4483

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(SCCO1)C(O)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=GYSSRZJIHXQEHQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.00990328065403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
235.066699355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboximidic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.127726719844151

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
235.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-20.07423384881792

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000031017

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
69.85140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4483

> <NAME>
Carboxin

> <CAS>
5234-68-4

> <SYNONYMS>
2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin; 2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin; Carbathiin; Carbathiine; Carboxine; CBX; Kisvax; Vitavax

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Lachrymator; Synthetic Compound; Fungicide, Industrial; Fungicide

$$$$

  Mrv0541 08291403392D          

 15 14  0  0  0  0            999 V2000
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4484

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=XFDJMIHUAHSGKG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
27.727756461597455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
333.892062248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11Cl4O3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-1,2,2,2-tetrachloroethyl phosphorothioate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.121953951666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
336.001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
70.1089

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl O-1,2,2,2-tetrachloroethyl phosphorothioate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4484

> <NAME>
Chlorethoxyfos

> <CAS>
54593-83-8

> <SYNONYMS>
Chlorethoxyphos; Chloroethoxyfos; O,O-Diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 08291403392D          

 18 18  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4485

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=O)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=OTMOUPHCTWPNSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
28.383719620325145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
332.949127478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11Cl3NO4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 3,5,6-trichloropyridin-2-yl phosphate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.894449012333333

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MASS>
334.521

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.642406079007518

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
71.0059

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropyrifos oxon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4485

> <NAME>
Chlorpyrifos oxon

> <CAS>
5598-15-2

> <SYNONYMS>
Chlorphrifos oxon

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Synthetic Compound

$$$$

  Mrv0541 08291403392D          

 25 26  0  0  1  0            999 V2000
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 11  2  1  1  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 11 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4486

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1)C(=O)OCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

> <INCHI_KEY>
InChIKey=JBDHZKLJNAIJNC-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.68013830949614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
349.051713821

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13ClFNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.8601181016666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
349.741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1807156170909185

> <JCHEM_POLAR_SURFACE_AREA>
57.650000000000006

> <JCHEM_REFRACTIVITY>
84.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-yn-1-yl (2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4486

> <NAME>
Clodinafop-propargyl

> <CAS>
105512-06-9

> <SYNONYMS>
prop-2-ynyl (R)-2-[4-(5-chloro-3-fluoro-2-pyridyloxy)phenoxy]propionate; R-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid, 2-propynyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403392D          

 16 17  0  0  0  0            999 V2000
    2.5887    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    1.4182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4487

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)CON(CC2=CC=CC=C2Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

> <INCHI_KEY>
InChIKey=KIEDNEWSYUYDSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.029328691168175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.071306404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.9340268660000004

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
239.698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.672031087738115

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
62.24270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamit

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4487

> <NAME>
Clomazone

> <CAS>
81777-89-1

> <SYNONYMS>
2-(2-chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one; 2-(2-Chlorobenzyl)-4,4-dimethyl-3-isoxazolidinone; 2-(2-chlorobenzyl)-4,4-dimethylisoxazolidin-3-one; 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone; Dimethazone

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403392D          

 11 11  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4488

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=C(Cl)C=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)

> <INCHI_KEY>
InChIKey=HUBANNPOLNYSAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.759725726231313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
190.954083759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl2NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.227273152333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
192.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20265846687412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826019997533357

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
41.4562

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopyralid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4488

> <NAME>
Clopyralid

> <CAS>
1702-17-6

> <SYNONYMS>
3,6-Dichloro-2-pyridinecarboxylic acid, 3,6-Dichloropicolinic acid; 3,6-Dichloro-2-Pyridinecarboxylicacid; 3,6-Dichloropyridine-2-carboxylic acid; Acide 3,6-dichloropicolinique; Acide dichloro-3,6 picolinique

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403392D          

 22 23  0  0  0  0            999 V2000
   -2.0625   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4489

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=BXNANOICGRISHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.607097180215796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
362.014458531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClO5PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-3-chloro-4-methyl-2-oxo-2H-chromen-7-yl O,O-diethyl phosphorothioate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.1455163420000005

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
362.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3375432749527505

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
89.92840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-3-chloro-4-methyl-2-oxochromen-7-yl O,O-diethyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4489

> <NAME>
Coumaphos

> <CAS>
56-72-4

> <SYNONYMS>
3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate, 3-Chloro-4-methyl-7-hydroxycoumarin diethyl thiophosphoric acid ester; 3-Chloro-7-diethoxyphosphinothioyloxy-4-methylcoumarin; 3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate; Coumafos, Meldane, Asunthol, Azunthol, Muscatox, Agridip, Asuntol, Meldone, Resitox, Baymix; O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate; O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)phosphorothioate; O-(3-chloro-4-Methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate; Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Synthetic Compound; Acaricide

$$$$

  Mrv0541 08291403402D          

 21 22  0  0  0  0            999 V2000
   -1.0547    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -2.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -1.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  3  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4490

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

> <INCHI_KEY>
InChIKey=YXKMMRDKEKCERS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.268779939952687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.044774077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13ClN4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazole-1-sulfonamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.7994322483333336

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
324.786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1122397530173704

> <JCHEM_POLAR_SURFACE_AREA>
78.99000000000001

> <JCHEM_REFRACTIVITY>
81.57199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4490

> <NAME>
Cyazofamid

> <CAS>
120116-88-3

> <SYNONYMS>
4-Chlor-2-cyano-N,N-dimethyl-5-(4-methylphenyl)-1H-imidazol-1-sulfonamid; 4-Chlor-2-cyano-N,N-dimethyl-5-p-tolylimidazol-1-sulfonamid; 4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile; 4-chloro-2-cyano-N,N-dimethyl-5-p-tolylimidazole-1-sulfonamide; Cyamidazosulfamid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Lachrymator; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09051417012D          

 12 13  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0389

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
InChIKey=ZUOUZKKEUPVFJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.95513829632258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
154.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylbenzene

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.620471178

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
154.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.19420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0389

> <NAME>
Biphenyl

> <CAS>
92-52-4

> <SYNONYMS>
1, 1'-Diphenyl; 1,1'-Biphenyl; Bibenzene; Diphenyl; FEMA 3129; Lemonene; Phenador-X; Phenylbenzene; PHPH; Tetrosin LY; Xenene

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291403402D          

 17 18  0  0  0  0            999 V2000
    5.2252    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    2.1749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2712   -0.6721    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -0.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  4  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4491

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1(CC1)C(O)=NC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
InChIKey=GLWWLNJJJCTFMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.002470133170448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.995948573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9Cl2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,4-dichlorophenyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.67400533

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
274.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7208214430703848

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4378444559234453

> <JCHEM_PKA_STRONGEST_BASIC>
0.16263555274364438

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
64.90310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,4-dichlorophenyl)-C-hydroxycarbonimidoyl]cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4491

> <NAME>
Cyclanilide

> <CAS>
113136-77-9

> <SYNONYMS>
1-(2,4-Dichloranilino)-carbonyl-cyclopropan-1-carbonsure; 1-(2,4-dichlorophenylcarbamoyl)cyclopropancarboxylic acid; Cyclopropanecarboxamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Amide; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403402D          

 20 22  0  0  0  0            999 V2000
   -1.7138    2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    5.0947    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    1.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717    2.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    1.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  2  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4492

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

> <INCHI_KEY>
InChIKey=UFNOUKDBUJZYDE-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.966119873939085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.11383992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.848702832

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
291.776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.33555836261733

> <JCHEM_PKA_STRONGEST_BASIC>
2.262629342524142

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
90.4966

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyproconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4492

> <NAME>
Cyproconazole

> <CAS>
94361-06-5

> <SYNONYMS>
(2RS,3RS)-2-(4-chlorophН©nyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Insecticide; Preservative; Synthetic Compound

$$$$

  Mrv0541 08291403402D          

 19 19  0  0  0  0            999 V2000
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4494

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=O)(OCC)OC1=NC(=NC(C)=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

> <INCHI_KEY>
InChIKey=VBLJFQYCTRKKKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.49918398642444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.123893682

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N2O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.376531152666667

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
288.2799

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.803931775757572

> <JCHEM_POLAR_SURFACE_AREA>
70.54

> <JCHEM_REFRACTIVITY>
72.7687

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazinon, O-analog

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4494

> <NAME>
Diazoxon

> <CAS>
962-58-3

> <SYNONYMS>
diethyl 2-isopropyl-6-methylpyrimidin-4-yl phosphate; Phosphoric acid, diethyl 6-methyl-2-(1-methylethyl)-4-pyrimidinyl ester

> <TYPES>
Organic Compound; Ester; Insecticide; Food Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403402D          

 27 29  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 14 21  1  4  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  2  0  0  0  0
 25  1  1  0  0  0  0
 25 19  1  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4495

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3

> <INCHI_KEY>
InChIKey=QNBTYORWCCMPQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.387269544642564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.123735904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.279896048666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
387.857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45574266144663456

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
115.03389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4495

> <NAME>
Dimethomorph

> <CAS>
110488-70-5

> <SYNONYMS>
3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholinoprop-2-en-1-one; E-Dimethomorph

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Ester; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403402D          

 13 14  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4497

> <DATABASE_NAME>
t3db

> <SMILES>
N(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H

> <INCHI_KEY>
InChIKey=DMBHHRLKUKUOEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.256916463797264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
169.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenylaniline

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.413171591333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
169.2224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7829447294110857

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.54420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4497

> <NAME>
Diphenylamine

> <CAS>
122-39-4

> <SYNONYMS>
(phenylamino)-Benzene; (phenylamino)benzene; 2-Biphenylyl-N-pyridyl-Acetamide; 2-Biphenylyl-N-pyridylacetamide; Anilino-Benzene; Anilinobenzene; Benzenamine, N-phenyl-, styrenated; Big dipper; C6H5-NH-C6H5; Deccoscald 282; DFA; Difenylamin; Diphenpyramide; Diphenyl-amine; Diphenylamine indicator; Diphenylamine, acs; Diphenylamine, reaction product with 2,2,4-trimethylpentene; N,N-Diphenylamine; N-Fenylanilin; N-Phenyl-Aniline; N-Phenyl-Benzenamine; N-Phenylaniline; N-Phenylbenzenamine; N-Phenylbenzenamine, 9CI; N-Phenylbenzenamine, styrenated; N-Phenylbenzeneamine; Naugalube 428L; No scald; No scald dpa 283; No-scald; No-Scald DPA 283; Phenylaniline; Poly(diphenylamine); Pyridyl-biphenylyl-acetamide; Scaldip; Shield dpa; Styrenated diphenylamine; Styrene, reaction product with diphenylamine

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 08291403412D          

 16 16  0  0  0  0            999 V2000
    1.6500   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.5103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.5103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3018    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5686    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  CHG  4  13   1  14   1  15  -1  16  -1
M  END
> <DATABASE_ID>
T3D4498

> <DATABASE_NAME>
t3db

> <SMILES>
[Br-].[Br-].C1C[N+]2=CC=CC=C2C2=CC=CC=[N+]12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2

> <INCHI_KEY>
InChIKey=ODPOAESBSUKMHD-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.674395684056385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
341.936723688

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12Br2N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7λ⁵,10λ⁵-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaene-7,10-bis(ylium) dibromide

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-7.033133091610157

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MASS>
344.045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
7.76

> <JCHEM_REFRACTIVITY>
56.9772

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diquat dication dibromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4498

> <NAME>
Diquat dibromide

> <CAS>
85-00-7

> <SYNONYMS>
1,1'-Ethylene 2,2'-dipyridylium dibromide; 6,7-Dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium dibromide, 1,1'-Ethylene-2,2'-bipyridyldiylium dibromide

> <TYPES>
Organic Compound; Pesticide; Bromide Compound; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403412D          

 25 25  0  0  0  0            999 V2000
    1.8079    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 13  2  0  0  0  0
 23 14  2  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4499

> <DATABASE_NAME>
t3db

> <SMILES>
CSC(=O)C1=C(CC(C)C)C(C(=O)SC)=C(N=C1C(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=YUBJPYNSGLJZPQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.647811126784276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
401.054261166

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16F5NO2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-2-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
5.771107087999999

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
401.415

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8814238703896295

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
89.6669

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithiopyr

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4499

> <NAME>
Dithiopyr

> <CAS>
97886-45-8

> <SYNONYMS>
Dimension (herbicide); S,S'-Dimethyl 2-difluoromethyl-4-isobutyl-6-trifluoromethylpyridine-3,5-dicarbothioate; S3,S5-Dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)-3,5-pyridinedicarbothioate, 3,5-Pyridinedicarbothioic acid, 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)-, 3,5-dimethyl ester

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403412D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  4  0  0  0
 12  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4500

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(O)=NC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <INCHI_KEY>
InChIKey=XMTQQYYKAHVGBJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.479721837583245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.017018366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(3,4-dichlorophenyl)-N,N-dimethylcarbamimidic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.297319858879736

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
233.095

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6232268748654555

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000009157

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
60.1538

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DCMU

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4500

> <NAME>
Diuron

> <CAS>
330-54-1

> <SYNONYMS>
1,1-Dimethyl-3-(3,4-dichlorophenyl)urea, 1-(3,4-Dichlorophenyl)-3,3-dimethylurea; 1-(3,4-Dichlorophenyl)-3,3-dimethyluree; 3-(3,4-Dichlor-phenyl)-1,1-dimethyl-harnstoff; 3-(3,4-Dichloro-phenyl)-1,1-dimethyl-urea; 3-(3,4-Dichlorophenyl)-1,1-dimethylurea; DCMU; DCMU (3-(3,4-dichlorophenyl)-1,1-dimethylurea); N'-(3,4-dichlorophenyl)-N,N-dimethylurea; N,N,-Dimethyl-n'-(3,4-dichlorophenyl)urea; N-(3,4-Dichlorophenyl)-n',n'-dimethylurea

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204222D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0390

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

> <INCHI_KEY>
InChIKey=LAXBNTIAOJWAOP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.92699749967125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.039277995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Cl

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-2-phenylbenzene

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.224515854333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
188.653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
55.99900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aroclor 1232

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0390

> <NAME>
2-Chlorobiphenyl

> <CAS>
2051-60-7

> <SYNONYMS>
1-Chloro-2-phenylbenzene; 2-Chlorbiphenyl; 2-Chloro-1, 1'-biphenyl; 2-Chloro-1,1'-biphenyl; 2-Chlorodiphenyl; 2-Monochlorobiphenyl; 2-PCB; Arochlor-1254; Chloro-1,1'-biphenyl; Chlorobiphenyl; Chlorodiphenyl; Diphenylchloride; Monochlorobiphenyl; o-Chlorobiphenyl; o-Chlorodiphenyl; PCB 1

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403412D          

 28 29  0  0  0  0            999 V2000
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 16  2  1  4  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  2  0  0  0  0
 23 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 10  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4501

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=NC(=NC)N=C(N1)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N6O6S/c1-4-27-15-19-12(16-2)17-13(20-15)18-14(23)21-28(24,25)10-8-6-5-7-9(10)11(22)26-3/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21,23)

> <INCHI_KEY>
InChIKey=ZINJLDJMHCUBIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74065954811283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
410.100853028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N6O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[({[6-ethoxy-4-(methylimino)-1,4-dihydro-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}amino)sulfonyl]benzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.4092646050769249

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
410.405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5669243952519736

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7110640796656895

> <JCHEM_PKA_STRONGEST_BASIC>
0.026039343803753945

> <JCHEM_POLAR_SURFACE_AREA>
163.39999999999998

> <JCHEM_REFRACTIVITY>
97.86569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-({[4-ethoxy-6-(methylimino)-3H-1,3,5-triazin-2-yl]-C-hydroxycarbonimidoyl}aminosulfonyl)benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4501

> <NAME>
Ethametsulfuron methyl

> <CAS>
97780-06-8

> <SYNONYMS>
Benzoic acid, 2-[[[[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]carbonyl]amino]sulfonyl]-, methyl ester; ETHAMETSULFURON METHYL ESTER; Ethametsulfuron methyl, Methyl 2-((4-ethoxy-6-methylamino-1,3,5-triazin-2-yl)carbamoylsulfamoyl)benzoate

> <TYPES>
Organic Compound; Pesticide; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403412D          

 19 20  0  0  0  0            999 V2000
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 19  4  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4502

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=IRCMYGHHKLLGHV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.460552680837438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
286.087494376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.3364470360000005

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
286.344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239770634308354

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
69.96360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethofumesate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4502

> <NAME>
Ethofumesate

> <CAS>
26225-79-6

> <SYNONYMS>
(RS)-2-ethoxy-2,3-dihydro-3,3-dimethylbenzofuran-5-yl methanesulfonate, 2-ethoxy-2,3-dihydro-3,3-dimethyl-5-benzofuranyl methanesulfonate; Ethofumesic acid; methanesulfonic acid (2-ethoxy-3,3-dimethyl-2H-benzofuran-5-yl) ester

> <TYPES>
Organic Compound; Pesticide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403412D          

  6  6  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4503

> <DATABASE_NAME>
t3db

> <SMILES>
SC1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

> <INCHI_KEY>
InChIKey=PDQAZBWRQCGBEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.26824299533896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
102.025168892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1H-imidazole-2-thiol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.9977706944117033

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MASS>
102.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4910856993328965

> <JCHEM_PKA_STRONGEST_BASIC>
14.344061839808635

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
27.6157

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene thiourea

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4503

> <NAME>
Ethylenethiourea

> <CAS>
96-45-7

> <SYNONYMS>
2-Mercaptoimidazoline, 2-Imidazolidinethione

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403412D          

 28 31  0  0  0  0            999 V2000
   -0.3793    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    7.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201   -1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    7.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    6.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    6.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    4.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    3.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    4.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    3.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    2.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    5.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4504

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3

> <INCHI_KEY>
InChIKey=PCCSBWNGDMYFCW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60715291900479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.250625688333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
374.3893

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.257103833649687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690259035768601

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
104.0889

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
famoxadone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4504

> <NAME>
Famoxadone

> <CAS>
131807-57-3

> <SYNONYMS>
(RS)-3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione, 3-Anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Lachrymator; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403412D          

 22 24  0  0  0  0            999 V2000
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  3  2  0  0  0  0
 16  4  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4505

> <DATABASE_NAME>
t3db

> <SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H

> <INCHI_KEY>
InChIKey=NHOWDZOIZKMVAI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.334468985514434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.03266843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.922957059666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
331.196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.12652991772322

> <JCHEM_PKA_STRONGEST_BASIC>
1.04306768494885

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
89.58539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BLOC

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4505

> <NAME>
Fenarimol

> <CAS>
60168-88-9

> <SYNONYMS>
(2-Chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol; (2-Chlorophenyl)(4-chlorophenyl)-5-pyrimidinylmethanol; (2-Chlorophenyl)(4-chlorophenyl)5-pyrimidinylmethanol; (2-Chlorophenyl)(4-chlorophenyl)pyrimidin-5-ylmethanol; (2-Chlorophenyl)-α-(4-chlorophenyl)-5-pyrimidinemethanol; (2-Chlorphenyl)(4-chlorphenyl)-5-pyrimidinylmethanol; (2-Chlorphenyl)(4-chlorphenyl)pyrimidin-5-ylmethanol; (4-Chloro-phenyl)-(2-chloro-phenyl)-pyrimidin-5-yl-methanol; (±)-2,4'-Dichloro-α-(pyrimidin-5-yl)benzhydryl alcohol; 2,4'-Dichloro-α-(pyrimidin-5-yl)benzhydryl Alcohol; Fenarimol; Rimidin; Rubigan

> <TYPES>
Organic Compound; Organochloride; Pesticide; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403422D          

 24 26  0  0  0  0            999 V2000
    1.0334    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.5564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    5.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  3  0  0  0  0
 22 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 14  2  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4506

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2

> <INCHI_KEY>
InChIKey=RQDJADAKIFFEKQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.24096167435427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
336.114174271

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.347321675333335

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
336.818

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2734553501213615

> <JCHEM_POLAR_SURFACE_AREA>
54.5

> <JCHEM_REFRACTIVITY>
107.17109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenbuconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4506

> <NAME>
Fenbuconazole

> <CAS>
114369-43-6

> <SYNONYMS>
4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile, alpha--[2-(4-chlorophenyl)ethyl]-a-phenyl-1H-1,2,4-triazole-1-propanenitrile

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403422D          

 25 27  0  0  0  0            999 V2000
    4.4590   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018   -0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1748   -4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893   -2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143    0.5847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2218   -2.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5567   -2.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  2  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4507

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=PQKBPHSEKWERTG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43802908277232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.071700334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16ClNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.500225566666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
361.776

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6829810059696224

> <JCHEM_POLAR_SURFACE_AREA>
70.79

> <JCHEM_REFRACTIVITY>
89.8014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
depon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4507

> <NAME>
Fenoxaprop-ethyl

> <CAS>
66441-23-4

> <SYNONYMS>
ethyl 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]propanoate; Fenoxaprop ethyl, ethyl (RS)-2-[4-(6-chloro-1,3-benzoxazol-2-yloxy)phenoxy]propionate

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Synthetic Compound

$$$$

  Mrv0541 08291403422D          

 28 29  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    2.9588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4510

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

> <INCHI_KEY>
InChIKey=PWNAWOCHVWERAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81535759975806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
421.045246414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12ClF4N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
5.667134219666667

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MASS>
421.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231595269405366

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
95.49210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumetralin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4510

> <NAME>
Flumetralin

> <CAS>
62924-70-3

> <SYNONYMS>
2-chloro-n-(2,6-dinitro-4-(trifluoromethyl)phenyl)-n-ethyl-6-fluorobenzeneme, 2-chloro-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-ethyl-6-fluorobenzenemethanamine; N-(2-chloro-6-fluorobenzyl)-N-ethyl-alpha-,alpha-,alpha--trifluoro-2,6-dinitro-p-toluidine

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

$$$$

  Mrv0541 08291403422D          

 16 16  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  4  0  0  0
 14  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4511

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(O)=NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)

> <INCHI_KEY>
InChIKey=RZILCCPWPBTYDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.461246044278123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.082347599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11F3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]carbamimidic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.9670789877913541

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
232.2023

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.236519180104499

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000000001361

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
56.5179

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]carbamimidic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4511

> <NAME>
Fluometuron

> <CAS>
2164-17-2

> <SYNONYMS>
1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]urea

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403422D          

 32 35  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  2  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  2  0  0  0  0
 26 18  2  0  0  0  0
 27 21  2  0  0  0  0
 28  1  1  0  0  0  0
 26 28  1  4  0  0  0
 29 10  1  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 27  1  0  0  0  0
 31 15  1  0  0  0  0
 31 19  1  0  0  0  0
 32 16  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4512

> <DATABASE_NAME>
t3db

> <SMILES>
CON=C(C1=NOCCO1)C1=CC=CC=C1OC1=C(F)C(OC2=CC=CC=C2Cl)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3

> <INCHI_KEY>
InChIKey=UFEODZBUAFNAEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11970851946175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
458.079325554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16ClFN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.219396621666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
458.827

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.07281025475885783

> <JCHEM_POLAR_SURFACE_AREA>
96.65000000000002

> <JCHEM_REFRACTIVITY>
112.72680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4512

> <NAME>
Fluoxastrobin

> <CAS>
361377-29-9

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Food Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403422D          

 17 18  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  4  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4513

> <DATABASE_NAME>
t3db

> <SMILES>
OC(NC1=CC(Cl)=NC=C1)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)

> <INCHI_KEY>
InChIKey=GPXLRLUVLMHHIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.50946065468411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.051239664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloropyridin-4-yl)-N'-phenylcarbamimidic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.3402686211084407

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
247.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.113222233475432

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000000001248

> <JCHEM_POLAR_SURFACE_AREA>
57.510000000000005

> <JCHEM_REFRACTIVITY>
70.5171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forchlorfenuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4513

> <NAME>
Forchlorfenuron

> <CAS>
68157-60-8

> <SYNONYMS>
1-(2-chloro-4-pyridinyl)-3-phenylurea; 1-(2-chloro-4-pyridyl)-3-phenylurea, N-(2-chloro-4-pyridinyl)-N'-phenylurea; N-(2-chloro(4-pyridyl))(phenylamino)carboxamide

> <TYPES>
Organic Compound; Organochloride; Amine; Food Toxin; Synthetic Compound; Plant Growth Regulator

$$$$

  Mrv0541 08291403432D          

 20 21  0  0  0  0            999 V2000
    0.5103    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    5.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    2.2413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  2  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4514

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(O)(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3

> <INCHI_KEY>
InChIKey=STMIIPIFODONDC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.10064597260228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.074867595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17Cl2N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.7090501533333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
314.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.348160890481736

> <JCHEM_PKA_STRONGEST_BASIC>
2.2627074723273424

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
92.68440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexaconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4514

> <NAME>
Hexaconazole

> <CAS>
79983-71-4

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403432D          

 19 20  0  0  0  0            999 V2000
    1.3922    2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4516

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1(C)NC(=NC1=O)C1=C(C=CC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)

> <INCHI_KEY>
InChIKey=CLQMBPJKHLGMQK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.455531961591532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
261.111341361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.1239438513333337

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
261.2765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.89559810279832

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.652565042370728

> <JCHEM_PKA_STRONGEST_BASIC>
1.3598401847600687

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
67.82709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-isopropyl-4-methyl-5-oxo-3H-imidazol-2-yl)pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4516

> <NAME>
Imazapyr

> <CAS>
81334-34-1

> <SYNONYMS>
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid; 2-[(RS)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]nicotinic acid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-pyridinecarboxylic acid

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Ester; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403432D          

 18 18  0  0  0  0            999 V2000
    2.9322    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    1.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    3.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4517

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC1=NN(C(C)C)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=XRHGWAGWAHHFLF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.879387553527316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
313.041676334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17ClN3O3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.482746033333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
313.741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0780026458900367

> <JCHEM_POLAR_SURFACE_AREA>
58.400000000000006

> <JCHEM_REFRACTIVITY>
87.58130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-5-chloro-1-isopropyl-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4517

> <NAME>
Isazofos

> <CAS>
42509-80-8

> <SYNONYMS>
O-5-chloro-1-isopropyl-1H-1,2,4-triazol-3-yl O,O-diethyl phosphorothioate, O-[5-chloro-1-(1-methylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl phosphorothioate; Phosphorothioic acid,esters,O-[5-chloro-1-(1- methylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Synthetic Compound

$$$$

  Mrv0541 08291403432D          

 15 15  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  4  0  0  0
 12  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4518

> <DATABASE_NAME>
t3db

> <SMILES>
CON(C)C(O)=NC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

> <INCHI_KEY>
InChIKey=XKJMBINCVNINCA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
23.308919094876053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
248.011932988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(3,4-dichlorophenyl)-N-methoxy-N-methylcarbamimidic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.2990227889896033

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
249.094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.367485415637854

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000002556

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
61.105999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4518

> <NAME>
Linuron

> <CAS>
330-55-2

> <SYNONYMS>
3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea, N'-(3,4-dichlorophenyl)-N-methoxy-N-methylurea

> <TYPES>
Organic Compound; Organochloride; Pesticide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403432D          

 11  9  0  0  0  0            999 V2000
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4289    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    0.0000    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
M  CHG  3   7  -1   8  -1  11   2
M  END
> <DATABASE_ID>
T3D4520

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn++].SC(S)=NCCN=C([S-])[S-]

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2

> <INCHI_KEY>
InChIKey=YKSNLCVSTHTHJA-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91362518518586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
264.879430598

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6MnN2S4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion [({2-[(disulfanylmethylidene)amino]ethyl}imino)(sulfanidyl)methyl]sulfanide

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.1382890123745137

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
265.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.6493567963643825

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.539994091954665

> <JCHEM_PKA_STRONGEST_BASIC>
12.43673733938503

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
58.0746

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion [({2-[(disulfanylmethylidene)amino]ethyl}imino)(sulfanidyl)methyl]sulfanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4520

> <NAME>
Maneb

> <CAS>
12427-38-2

> <SYNONYMS>
Manganese ethane-1,2-diyldicarbamodithioate, manganese ethylenebis(dithiocarbamate) (polymeric); Manganese ethylene-1,2-bisdithiocarbamate, polymer; [[2-[(dithiocarboxy)amino]ethyl]carbamodithioato]](2-)-kS,kS']manganese

> <TYPES>
Organic Compound; Pesticide; Pollutant; Food Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403432D          

 32 33  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    8.9645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612    7.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1296    8.5520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3046    7.1230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 17  1  0  0  0  0
 26 17  1  0  0  0  0
 27  7  1  4  0  0  0
 27 15  2  0  0  0  0
 28 13  2  0  0  0  0
 28 15  1  4  0  0  0
 29 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 11  1  0  0  0  0
 31 16  1  0  0  0  0
 32 14  1  0  0  0  0
 32 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4521

> <DATABASE_NAME>
t3db

> <SMILES>
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(Cl)=C(OC(F)(F)C(F)OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

> <INCHI_KEY>
InChIKey=NJPPVKZQTLUDBO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.91118573122612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
492.012310133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H9ClF8N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
7.3992811

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
492.705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.5258797375008175

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2329948254256307

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4747268992168356

> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001

> <JCHEM_REFRACTIVITY>
90.67640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4521

> <NAME>
Novaluron

> <CAS>
116714-46-6

> <SYNONYMS>
(RS)-1-[3-chloro-4-(1,1,2-trifluoro-2-trifluoromethoxyethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea; N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide, Novaluron; Rimon

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Insecticide; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0392

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

> <INCHI_KEY>
InChIKey=FPWNLURCHDRMHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.341401716560025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.039277995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Cl

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-phenylbenzene

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.224515854333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
188.653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
55.99900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0392

> <NAME>
4-Chlorobiphenyl

> <CAS>
2051-62-9

> <SYNONYMS>
1-chloro-4-phenyl benzene; 1-Chloro-4-phenylbenzene; 4-Chlorbiphenyl; 4-Chloro-1, 1'-biphenyl; 4-Chloro-1,1'-biphenyl; 4-Chlorodiphenyl; 4-Monochloro-biphenyl; 4-Monochlorobiphenyl; 4-PCB; p-Chlorobiphenyl; p-Chlorodiphenyl

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403442D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4523

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(Cl)C(=NC(Cl)=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=NQQVFXUMIDALNH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
19.22767763957906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
239.926010471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3,5,6-trichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.0023918746666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
241.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.982600047508722

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20864866445498642

> <JCHEM_POLAR_SURFACE_AREA>
76.21000000000001

> <JCHEM_REFRACTIVITY>
50.961400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picloram

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4523

> <NAME>
Picloram

> <CAS>
1918-02-1

> <SYNONYMS>
4-Amino-3,5,6-trichloropyridine-2-carboxylic acid, 4-amino-3,5,6-trichloro-2-pyridinecarboxylic acid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403442D          

 24 25  0  0  0  0            999 V2000
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8538   -2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1893   -2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0333   -2.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4524

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

> <INCHI_KEY>
InChIKey=FIPWRIJSWJWJAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.432141904600094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
338.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.104762737333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
338.4385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6411242397254058

> <JCHEM_POLAR_SURFACE_AREA>
46.150000000000006

> <JCHEM_REFRACTIVITY>
93.59580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperonyl butoxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4524

> <NAME>
Piperonyl butoxide

> <CAS>
51-03-6

> <SYNONYMS>
(3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether, (Butylcarbityl)(6-propylpiperonyl)ether; 2-(2-Butoxyethoxy)ethyl 6-propylpiperonyl ether; 5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole; 6-Propylpiperonyl butyl diethylene glycol ether; alpha-(2-(2-N-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene; alpha-[2-(2-Butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene; Butyl carbitol 6-propylpiperonyl ether

> <TYPES>
Organic Compound; Pesticide; Ether; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403442D          

 19 19  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4525

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C1=NC(C)=CC(OP(=S)(OC)OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3

> <INCHI_KEY>
InChIKey=QHOQHJPRIBSPCY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.622441047485882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
305.096298723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N3O3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-dimethyl phosphorothioate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
2.964369507333334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
305.334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.086245122297329

> <JCHEM_POLAR_SURFACE_AREA>
56.71000000000001

> <JCHEM_REFRACTIVITY>
81.30839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-dimethyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4525

> <NAME>
Pirimiphos-methyl

> <CAS>
29232-93-7

> <SYNONYMS>
O-[2-(Diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl thiophosphate, Pirimifosmethyl; Pirimiphos methyl; Pirimiphosmethyl; Pyrimiphos methyl

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403442D          

 25 26  0  0  1  0            999 V2000
   -3.4147    7.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    6.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    6.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7759    5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    4.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4739    2.2156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4739    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    6.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    3.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  3  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  6  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 16 22  1  1  0  0  0
 22 18  1  0  0  0  0
 14 23  1  1  0  0  0
 16 24  1  6  0  0  0
 17 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4526

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(C=C(C)C)[C@]([H])(C(=O)O[C@]2([H])CC(=O)C(CC#C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3/t14-,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=SMKRKQBMYOFFMU-USXIJHARSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23323868349911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.553023700333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
300.3921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.001022884990505

> <JCHEM_PKA_STRONGEST_BASIC>
-6.32230698836088

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
87.1275

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4526

> <NAME>
Prallethrin

> <CAS>
23031-36-9

> <SYNONYMS>
(RS)-2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-enyl (1RS,3RS;1RS,3SR)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate, 2-methyl-4-oxo-3-(2-propynyl)-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Insecticide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403442D          

 24 24  0  0  0  0            999 V2000
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    7.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    6.4599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    7.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    6.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    3.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4527

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)C1=C(C=C(C(N)=C1N(=O)=O)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3

> <INCHI_KEY>
InChIKey=RSVPPPHXAASNOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.09494370409934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.120189667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17F3N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dinitro-N1,N1-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.418841280333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MASS>
350.2937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.329623124618038

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6294809894854708

> <JCHEM_POLAR_SURFACE_AREA>
120.89999999999998

> <JCHEM_REFRACTIVITY>
84.35529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prodiamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4527

> <NAME>
Prodiamine

> <CAS>
29091-21-2

> <SYNONYMS>
5-dipropylamino-alpha-,alpha-,alpha--trifluoro-4,6-dinitro-o-toluidine, 2,4-dinitro-N3,N3-dipropyl-6-(trifluoromethyl)-1,3-benzenediamine

> <TYPES>
Organic Compound; Amine; Organofluoride; Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

$$$$

  Mrv0541 08291403442D          

 18 18  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4528

> <DATABASE_NAME>
t3db

> <SMILES>
CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

> <INCHI_KEY>
InChIKey=QYMMJNLHFKGANY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
32.366319644123834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.935141902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15BrClO3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-chlorophenyl ethyl (propylsulfanyl)phosphonate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.875616482666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
373.631

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.30218587487113

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
80.82410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
profenofos

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4528

> <NAME>
Profenofos

> <CAS>
41198-08-7

> <SYNONYMS>
(RS)-(O-4-bromo-2-chlorophenyl O-ethyl S-propyl phosphorothioate); Curacron, O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate; O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate; Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organobromide; Insecticide; Bromide Compound; Synthetic Compound

$$$$

  Mrv0541 08291403452D          

 16 16  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  4  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4530

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(N=C(O)C1=CC(Cl)=CC(Cl)=C1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)

> <INCHI_KEY>
InChIKey=PHNUZKMIPFFYSO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.659915140372437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.021769393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11Cl2NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.000490394666667

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
256.128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.913715348600067

> <JCHEM_PKA_STRONGEST_BASIC>
0.7796221272651441

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
66.80160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyzamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4530

> <NAME>
Propyzamide

> <CAS>
23950-58-5

> <SYNONYMS>
3,5-dichloro-N-(1,1-dimethyl-2-propynyl)benzamide; 3,5-dichloro-N-(1,1-dimethylprop-2-ynyl)benzamide; Pronamide, 3,5-Dichloro-N-(1,1-dimethyl-2-propynyl)benzamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403452D          

 26 27  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    4.8550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    2.9400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    2.1001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    2.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    3.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  2  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  2  0  0  0  0
 24  3  1  0  0  0  0
 24 11  1  0  0  0  0
 25  6  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4531

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3

> <INCHI_KEY>
InChIKey=APTZNLHMIGJTEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.704170927086935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
412.020446943

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13Cl2F3N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.466364890333333

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
413.176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7069593171887261

> <JCHEM_POLAR_SURFACE_AREA>
62.58000000000001

> <JCHEM_REFRACTIVITY>
97.34250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyraflufen-ethyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4531

> <NAME>
Pyraflufen-ethyl

> <CAS>
129630-19-9

> <SYNONYMS>
ethyl 2-chloro-5-(4-chloro-5-difluoromethoxy-1-methylpyrazol-3-yl)-4-fluorophenoxyacetate, ethyl [2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]acetate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403452D          

 15 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4532

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

> <INCHI_KEY>
InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.501304289230383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
199.110947431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-N-phenylpyrimidin-2-amine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.431187591333333

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
199.2517

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.674460548809744

> <JCHEM_PKA_STRONGEST_BASIC>
3.959545507169305

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
60.3375

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrimethanil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4532

> <NAME>
Pyrimethanil

> <CAS>
53112-28-0

> <SYNONYMS>
2-Anilino-4,6-dimethylpyrimidine; 4,6-Dimethyl-N-phenyl-2-Pyrimidinamine; 4,6-Dimethyl-N-phenylpyrimidin-2-amine; Mythos; Pyrimethanil, BSI; Scala; SN 100309; ZK 100309

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0393

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

> <INCHI_KEY>
InChIKey=JAYCNKDKIKZTAF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.89395972131617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-2-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2'-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0393

> <NAME>
2,2'-Dichlorobiphenyl

> <CAS>
13029-08-8

> <SYNONYMS>
2'-Dichloro-biphenyl; 2,2'-DiCB; 2,2'-Dichlorbiphenyl; 2,2'-Dichloro-1, 1'-biphenyl; 2,2'-Dichloro-1,1'-biphenyl; 2,2'-Dichlorodiphenyl; 2,2'-PCB; o,o'-dichlorobiphenyl; PCB 4

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403452D          

 20 22  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  2  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4533

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H

> <INCHI_KEY>
InChIKey=WRPIRSINYZBGPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0378566384352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
306.996697502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H8Cl2FNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dichloro-4-(4-fluorophenoxy)quinoline

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.981978943333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
308.135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.926379741468782

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
76.04610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dichloro-4-(4-fluorophenoxy)quinoline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4533

> <NAME>
Quinoxyfen

> <CAS>
124495-18-7

> <SYNONYMS>
5,7-dichloro-4-quinolyl 4-fluorophenyl ether, 5,7-dichloro-4-(4-fluorophenoxy)quinoline

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403452D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4534

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

> <INCHI_KEY>
InChIKey=LKPLKUMXSAEKID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
21.862228235576715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
292.837166784

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6Cl5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-nitrobenzene

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.933453387

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MASS>
295.335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
57.4067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachloronitrobenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4534

> <NAME>
Quintozene

> <CAS>
82-68-8

> <SYNONYMS>
2,3,4,5,6-Pentachloronitrobenzene, Nitropentachlorobenzene; PCNB; Pentachlornitrobenzol; Pentachloronitrobenzene; PKhNC

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Industrial/Workplace Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403452D          

 28 29  0  0  0  0            999 V2000
    4.4783    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 26  3  1  0  0  0  0
 26 11  1  0  0  0  0
 27  4  1  0  0  0  0
 27  9  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4535

> <DATABASE_NAME>
t3db

> <SMILES>
CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(O)=NC1=NC(OC)=CC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)

> <INCHI_KEY>
InChIKey=MEFOUWRMVYJCQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67553586424629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
431.056939303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N5O7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}carbamimidic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.4579795476666664

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
431.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.51162890594706

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9851059567853531

> <JCHEM_PKA_STRONGEST_BASIC>
-1.19673408697546

> <JCHEM_POLAR_SURFACE_AREA>
170.02999999999997

> <JCHEM_REFRACTIVITY>
100.65819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rimsulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4535

> <NAME>
Rimsulfuron

> <CAS>
122931-48-0

> <SYNONYMS>
1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonyl-2-pyridylsulfonyl)urea, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide

> <TYPES>
Organic Compound; Pesticide; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403452D          

 27 29  0  0  0  0            999 V2000
    1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -2.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -2.6108    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -0.2987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4536

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(13-10-14(22)12-15(23)11-13)18(24)27-21(17)8-6-5-7-9-21/h10-12H,4-9H2,1-3H3

> <INCHI_KEY>
InChIKey=OYNVHVAEOLJJPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52717919160768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
410.10516467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24Cl2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
6.619916471333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
411.319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.866216070078845

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
105.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4536

> <NAME>
Spirodiclofen

> <CAS>
148477-71-8

> <SYNONYMS>
3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutyrate, 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Synthetic Compound; Acaricide

$$$$

  Mrv0541 08291403462D          

 14 15  0  0  0  0            999 V2000
    6.3931    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    2.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    3.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    3.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    4.2741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.1972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  3  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4538

> <DATABASE_NAME>
t3db

> <SMILES>
N#CSCSC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

> <INCHI_KEY>
InChIKey=TUBQDCKAWGHZPF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
24.316933423196623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
237.969310272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6N2S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanyl}carbonitrile

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.688755229

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
238.352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0238526891455715

> <JCHEM_POLAR_SURFACE_AREA>
36.68

> <JCHEM_REFRACTIVITY>
62.58320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,3-benzothiazol-2-ylsulfanyl)methyl]sulfanylcarbonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4538

> <NAME>
TCMTB

> <CAS>
21564-17-0

> <SYNONYMS>
(1,3-Benzothiazol-2-ylsulfanyl)methyl thiocyanate, 2-(Thiocyanomethylthio)-benzothiazole; 2-Tiocianometiltiobenzotiazolo; Thiocyanic acid, (2-benzothiazolylthio) methyl ester

> <TYPES>
Organic Compound; Pesticide; Nitrile; Ether; Preservative; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403462D          

 14 14  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4539

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(Cl)C(=O)N(C(O)=N1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)

> <INCHI_KEY>
InChIKey=NBQCNZYJJMBDKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.331211904691656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
216.066555377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-tert-butyl-5-chloro-2-hydroxy-6-methyl-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
2.104807200333333

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
216.665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.615861967249273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5934675371400306

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
55.803700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbacil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4539

> <NAME>
Terbacil

> <CAS>
5902-51-2

> <SYNONYMS>
3-tert-butyl-5-chloro-6-methyluracil, 5-chloro-3-(1,1-dimethylethyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403462D          

 15 16  0  0  0  0            999 V2000
    0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.9285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  4  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4541

> <DATABASE_NAME>
t3db

> <SMILES>
OC(NC1=CN=NS1)=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)

> <INCHI_KEY>
InChIKey=HFCYZXMHUIHAQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.265426206583264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
220.041881588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-phenyl-N-(1,2,3-thiadiazol-5-yl)carbamimidic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.4884365374783988

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
220.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.084629761489076

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.706825900779762

> <JCHEM_PKA_STRONGEST_BASIC>
30.26351008178951

> <JCHEM_POLAR_SURFACE_AREA>
70.4

> <JCHEM_REFRACTIVITY>
60.26579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-phenyl-N-(1,2,3-thiadiazol-5-yl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4541

> <NAME>
Thidiazuron

> <CAS>
51707-55-2

> <SYNONYMS>
(N-1,2,3-Thiadiazolyl-5)-N'-phenylurea; (phenylamino)-N-(1,2,3-thiadiazol-5-yl)carboxamide; N-phenyl-N'-1,2,3-thiadiazol-5-ylurea; Thidiazuron, 1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea

> <TYPES>
Organic Compound; Pesticide; Amine; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403462D          

 20 21  0  0  0  0            999 V2000
    0.7145    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.8161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4543

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

> <INCHI_KEY>
InChIKey=WURBVZBTWMNKQT-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.226757093230347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.093104478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.971188098666668

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
293.749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.62281607343005

> <JCHEM_PKA_STRONGEST_BASIC>
1.929936694907393

> <JCHEM_POLAR_SURFACE_AREA>
57.010000000000005

> <JCHEM_REFRACTIVITY>
87.73670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
typhon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4543

> <NAME>
Triadimefon

> <CAS>
43121-43-3

> <SYNONYMS>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone; 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one; Triadimefon, (RS)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Food Toxin; Household Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0394

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8H

> <INCHI_KEY>
InChIKey=XOMKZKJEJBZBJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.12316509388471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-3-phenylbenzene

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.803800000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0394

> <NAME>
2,3-Dichlorobiphenyl

> <CAS>
16605-91-7

> <SYNONYMS>
2,3-DiCB; 2,3-Dichloro-1,1'-biphenyl; 2,3-PCB; Dichloro-1,1'-biphenyl; Dichlorobiphenyl; Dichlorodiphenyl; PCB 5

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403462D          

 20 21  0  0  0  0            999 V2000
    0.7145    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.8161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4544

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

> <INCHI_KEY>
InChIKey=BAZVSMNPJJMILC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.894886974857048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
295.108754542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.2805276696666668

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
295.765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.182032878319081

> <JCHEM_PKA_STRONGEST_BASIC>
1.9742910590140452

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
88.33490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triadimenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4544

> <NAME>
Triadimenol

> <CAS>
55219-65-3

> <SYNONYMS>
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol; Triadimenol, (1RS,2RS;1RS,2SR)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol; •_-(4-chlorophenoxy)-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403462D          

 29 30  0  0  0  0            999 V2000
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27  2  1  0  0  0  0
 27 19  1  0  0  0  0
 28  3  1  0  0  0  0
 28 25  1  0  0  0  0
 29 12  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4546

> <DATABASE_NAME>
t3db

> <SMILES>
CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+

> <INCHI_KEY>
InChIKey=ONCZDRURRATYFI-TVJDWZFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28382680638372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
408.129691721

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19F3N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-2-(methoxyimino)-2-[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.8045650040000005

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
408.3711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3675869897809037

> <JCHEM_POLAR_SURFACE_AREA>
69.48

> <JCHEM_REFRACTIVITY>
100.6219

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifloxystrobin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4546

> <NAME>
Trifloxystrobin

> <CAS>
141517-21-7

> <SYNONYMS>
methyl (E)-methoxyimino-{(E)-alpha--[1-(alpha-,alpha-,alpha--trifluoro-m-tolyl)ethylideneaminooxy]-o-tolyl}acetate, methyl (alpha-E)-alpha--(methoxyimino)-2-[[[[(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]benzeneacetate

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Ether; Ester; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403462D          

 23 24  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -2.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 20 10  2  0  0  0  0
 21 13  1  0  0  0  0
 21 14  2  0  0  0  0
 22  6  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4547

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+

> <INCHI_KEY>
InChIKey=HSMVPDGQOIQYSR-KGENOOAVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.912245127704182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
345.085574439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15ClF3N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-imidazol-1-yl)-2-propoxyethan-1-imine

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.5809787689999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
345.747

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.30562430898208

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
83.82880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(imidazol-1-yl)-2-propoxyethanimine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4547

> <NAME>
Triflumizole

> <CAS>
68694-11-1 and 99387-89-0

> <SYNONYMS>
(E)-4-chloro-alpha-,alpha-,alpha--trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine, 1-[(1E)-1-[[4-chloro-2-(trifluoromethyl)phenyl]imino]-2-propoxyethyl]-1H-imidazole; 4-Chloro-N-[(E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)aniline

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403472D          

 23 23  0  0  0  0            999 V2000
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    7.5868    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    6.4599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    7.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    3.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4548

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=ZSDSQXJSNMTJDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.8229703118582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
335.10929063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16F3N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.597767234333333

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
335.279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0108048960657499

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
79.65489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tristar

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4548

> <NAME>
Trifluralin

> <CAS>
1582-09-8

> <SYNONYMS>
2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline; 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)benzenamine; 2,6-Dinitro-N,N-dipropyl-4-trifluoromethylaniline, alpha-,alpha-,alpha--trifluoro-2,6-dinitro-N,N-dipropyl-p-toluidine

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Pollutant; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08301417032D          

 20 21  0  0  0  0            999 V2000
   -1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  1  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4551

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=HCFDWZZGGLSKEP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.09071973477959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[1-phenyl-1-(pyridin-2-yl)ethoxy]ethyl})amine

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9619422236666666

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
270.3694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.866417098578472

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
82.2373

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4551

> <NAME>
Doxylamine

> <CAS>
469-21-6

> <SYNONYMS>
2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine; 2-Dimethylaminoethoxyphenylmethyl-2-picoline; Dossilamina; Doxilamina; Doxilminio; Doxylaminum; N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine; Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Antiemetic; Histamine H1 Antagonist; Synthetic Compound

$$$$

  Mrv0541 08301417032D          

 28 31  0  0  1  0            999 V2000
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    2.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19  4  2  0  0  0  0
 19 13  1  0  0  0  0
 20  5  2  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  2  0  0  0  0
 26 17  2  0  0  0  0
 16 27  1  1  0  0  0
 27 17  1  0  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4552

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(OC(=O)N2CCN(C)CC2)N(C(=O)C2=C1N=CC=N2)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=GBBSUAFBMRNDJC-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62614374399232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
388.105066147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.8065430329999994

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
388.808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198310252094071

> <JCHEM_PKA_STRONGEST_BASIC>
6.887475363054237

> <JCHEM_POLAR_SURFACE_AREA>
91.76

> <JCHEM_REFRACTIVITY>
95.88549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lunesta

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4552

> <NAME>
Eszopiclone

> <CAS>
138729-47-2

> <SYNONYMS>
(+)-(5S)-6-(5-Chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo(3,4-b)pyrazin-5-yl 4-methylpiperazine-1-carboxylate; (+)-(5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl-4-methylpiperazine-1-carboxylate; (+)-Zopiclone; (S)-6-(5-Chloro-2-pyridinyl)- 7-oxo- 6,7-dihydro- 5H-pyrrolo[3,4-b]pyrazin-5-yl- 4-methyl- 1-piperazinecarboxylate; (S)-Zopiclone; 1-Piperazinecarobxylic acid,4-methyl-,(5S)-6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl ester; Dorplen; Esleep; Esopiclone; Estorra; Eszop; Fulnite; Inductal; Isoklon; Lunesta; Nirvan; Noptic; Plessir; Sanilent; Sleepil; Sominex; Sono; Valnoc; Wen Fei; Zopilone; Zopinon

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Food Toxin; Hypnotic and Sedative; Synthetic Compound

$$$$

  Mrv0541 08301417032D          

 20 21  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4553

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3

> <INCHI_KEY>
InChIKey=OJFSXZCBGQGRNV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.63456479906009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
290.118590947

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2719406193333334

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
290.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867034608008378

> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003

> <JCHEM_REFRACTIVITY>
82.12780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbinoxamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4553

> <NAME>
Carbinoxamine

> <CAS>
486-16-8

> <SYNONYMS>
(+-)-Carbinoxamine; 2-(P-chloro-alpha-(2-(dimethylamino)Ethoxy)benzyl)pyridine; Allergefon; Arbinoxa; Carbinoxamin; Carbinoxamina; Carbinoxamine base; Carbinoxaminum; Clistin; Histin; Karbinal; Palgic; Paracarbinoxamine; Rotoxamine; Satinmin; {2-[(4-chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Food Toxin; Histamine H1 Antagonist; Histamine Antagonist; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0395

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8H

> <INCHI_KEY>
InChIKey=ZHBBDTRJIVXKEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.181034675859415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-3-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3'-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0395

> <NAME>
2,3'-Dichlorobiphenyl

> <CAS>
25569-80-6

> <SYNONYMS>
2,3'-DiCB; 2,3'-Dichloro-1,1'-biphenyl; 2,3'-Dichloro-1,1'-diphenyl; 2,3'-PCB; PCB 6

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08301417032D          

 19 20  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4554

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

> <INCHI_KEY>
InChIKey=ZDIGNSYAACHWNL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.976625480671665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.073161265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19BrN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.749658864

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
319.239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.478390040370506

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
83.66830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brompheniramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4554

> <NAME>
Brompheniramine

> <CAS>
86-22-6

> <SYNONYMS>
1-(P-Bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane; 2-(P-Bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine; 3-(4-Bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine; 3-(P-Bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine; BPN; Bromfed; Bromfenex; Bromfeniramina; Brompheniramin; Bromphéniramine; Brompheniraminum; Dimetane; Lodrane; [3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine

> <TYPES>
Organic Compound; Amine; Organobromide; Bromide Compound; Drug; Food Toxin; Anti-Allergic Agent; Histamine H1 Antagonist; Synthetic Compound

$$$$

  Mrv0541 08301417032D          

 14 14  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  6  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  1  0  0  0
  8 13  1  1  0  0  0
 10 14  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4555

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(NC)[C@@]([H])(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

> <INCHI_KEY>
InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.946714860726566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.6873

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudoephedrine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4555

> <NAME>
Pseudoephedrine

> <CAS>
90-82-4

> <SYNONYMS>
(+)-(1S,2S)-Pseudoephedrine; (+)-Pseudoephedrine; (+)-Psi-ephedrine; (+)-threo-Ephedrine; Afrinol; Benylin Decongestant; Cenafed; D-Isoephedrine; D-Pseudoephedrine; D-Psi-2-methylamino-1-phenyl-1-propanol; D-Psi-ephedrine; Decofed; Dimetapp Decongestant; Eltor 120; Genaphed; Isoephedrine; L(+)-Psi-ephedrine; L-(+)-Pseudoephedrine; Maxenal; Myfedrine; Novafed; Pseudoefedrina; Pseudoephedrinum; Psi-ephedrin; Psi-ephedrine; Robidrine; Sudafed Decongestant; trans-Ephedrine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 08301417032D          

 14 14  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4556

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC=C1OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

> <INCHI_KEY>
InChIKey=HSRJKNPTNIJEKV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.381005831918714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methoxyphenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.33746633066666665

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
198.2158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562404965443942

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624144565278591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968617563618232

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
51.239200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaifenesin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4556

> <NAME>
Guaifenesin

> <CAS>
93-14-1

> <SYNONYMS>
Duratuss G; Ganidin; Glyceryl guaiacolate; guaiphenesin; Hustosil; Hytuss; Mucinex; Robitussin; Scot-tussin Expectorant; Sinumist-SR

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Synthetic Compound; Expectorant

$$$$

  Mrv0541 08301417042D          

 22 25  0  0  0  0            999 V2000
   -0.9113    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.1544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 16  5  2  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4557

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(CCC3=C(N=CC=C3)C2=C2CCNCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

> <INCHI_KEY>
InChIKey=JAUOIFJMECXRGI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.420545269059474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.123676325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.968537941333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
310.821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.729122040669644

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
101.0388

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clarinex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4557

> <NAME>
Desloratadine

> <CAS>
100643-71-8

> <SYNONYMS>
8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; 8-chloro-6,11-dihydro-11-(4-Piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine; Aerius; Claramax; Clarinex; Descarboethoxyloratadine; DESLORATADINE; NeoClarityn

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Histamine H1 Antagonist, Non-Sedating; Histamine Antagonist; Cholinergic Antagonist; Synthetic Compound

$$$$

  Mrv0541 08301417042D          

 27 30  0  0  0  0            999 V2000
    4.6815   -3.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -2.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  2  0  0  0  0
 20  7  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4558

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

> <INCHI_KEY>
InChIKey=MBUVEWMHONZEQD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.040824128345065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
381.160790112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.041263461333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
381.898

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.8764745367095

> <JCHEM_POLAR_SURFACE_AREA>
35.91

> <JCHEM_REFRACTIVITY>
110.51539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelastine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4558

> <NAME>
Azelastine

> <CAS>
58581-89-8

> <SYNONYMS>
4-(P-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1-(2H)-phthalazinone; Astelin; Astepro; Azelastina; Azelastinum; Optivar

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Bronchodilator Agent; Synthetic Compound; Lipoxygenase Inhibitor

$$$$

  Mrv0541 08301417042D          

 20 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4560

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C

> <INCHI_IDENTIFIER>
InChI=1/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

> <INCHI_KEY>
InChIKey=PWWVAXIEGOYWEE-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.895291499133666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.13471934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.287570851666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
284.419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.046575852890253

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.50489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promethazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4560

> <NAME>
Promethazine

> <CAS>
60-87-7

> <SYNONYMS>
(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine; 10-(2-Dimethylaminopropyl)phenothiazine; 10-[2-(dimethylamino)Propyl]phenothiazine; Avomine; Fargan; Farganesse; Lergigan; N,N,alpha-Trimethyl-10H-phenothiazine-10-ethanamine; N,N,α-trimethyl-10H-phenothiazine-10-ethanamine; N-(2'-dimethylamino-2'-Methyl)ethylphenothiazine; PHENADOZ; Phenergan; Proazamine; Prometazina; Promethazinum; Promethegan; Prothiazine; Receptozine; Romergan; Sominex

> <TYPES>
Organic Compound; Amine; Ether; Drug; Anti-Allergic Agent; Histamine H1 Antagonist; Antipruritic; Synthetic Compound

$$$$

  Mrv0541 08301417042D          

 31 35  0  0  1  0            999 V2000
    5.6325    4.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    2.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    3.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  1  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  2  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 17 26  1  6  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 14 28  1  1  0  0  0
 15 29  1  6  0  0  0
 17 30  1  1  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4562

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=GVGLGOZIDCSQPN-PVHGPHFFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50751669511611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
369.157622851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-14-(acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-10-yl acetate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.5490089333333337

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
369.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.09925519553095

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
98.4254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,14S,17R)-14-(acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-10-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4562

> <NAME>
Heroin

> <CAS>
561-27-3

> <SYNONYMS>
(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester); 3,6-Diacetylmorphine; 7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate; diacetylmorphine; diamorphine; morphine diacetate; O,O'-diacetylmorphine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Analgesic, Opioid; Narcotic; Synthetic Compound

$$$$

  Mrv0541 08301417042D          

 19 20  0  0  1  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  6  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  1  1  0  0  0  0
 17 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4563

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=DUGOZIWVEXMGBE-CHWSQXEVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.223631802049542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.254935081666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
233.3062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.088826845099911

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
66.72820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexmethylphenidate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4563

> <NAME>
Dexmethylphenidate

> <CAS>
40431-64-9

> <SYNONYMS>
Attenade; d-threo-methylphenidate; D-TMP; Dexmethylphenidic acid; Focalin; FocalinXR

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Synthetic Compound

$$$$

  Mrv0541 08301417052D          

 21 23  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4564

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=CXOXHMZGEKVPMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97931538360953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.066555377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.554375973333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
300.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068303914570974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.72306723897257

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
80.29860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clobazam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4564

> <NAME>
Clobazam

> <CAS>
22316-47-8

> <SYNONYMS>
1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine; 7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione; Aedon; Castilium; Clobam; Clobamax; Clobazamum; Frisium; Grifoclobam; Mystan; Noiafren; Onfi; Sederlona; Urbanil; Urbanol; Urbanyl; Venium

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anticonvulsant; Benzodiazepine; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0396

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=WEJZHZJJXPXXMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.339100995272823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-1-phenylbenzene

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0396

> <NAME>
2,4-Dichlorobiphenyl

> <CAS>
33284-50-3

> <SYNONYMS>
2,4-DiCB; 2,4-Dichloro-1,1'-biphenyl; 2,4-Dichloro-1-phenylbenzene; 2,4-PCB; PCB 7

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08301417052D          

 23 26  0  0  0  0            999 V2000
    0.5084    3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    3.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    3.2372    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    2.8845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    2.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4565

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(C=C(Br)C=C2)C2(OCCN2C1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

> <INCHI_KEY>
InChIKey=XDKCGKQHVBOOHC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.051318285672345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
376.022268554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14BrFN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-bromo-2-(2-fluorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),8,11,13-tetraen-8-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
4.558750910999999

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
377.208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6658587208043456

> <JCHEM_PKA_STRONGEST_BASIC>
1.0541206261621996

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
90.03120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C17H14BrFN2O2

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4565

> <NAME>
Haloxazolam

> <CAS>
59128-97-1

> <SYNONYMS>
Somelin

> <TYPES>
Organic Compound; Amine; Organobromide; Organofluoride; Ether; Amide; Bromide Compound; Drug; Synthetic Compound

$$$$

  Mrv0541 08301417052D          

 26 28  0  0  0  0            999 V2000
    4.8738   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.5303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -2.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 18 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 19  1  0  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4566

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

> <INCHI_KEY>
InChIKey=PXBVEXGRHZFEOF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.470499977965105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.103669164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.3422788883333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
371.818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.653852837566411

> <JCHEM_POLAR_SURFACE_AREA>
62.209999999999994

> <JCHEM_REFRACTIVITY>
98.6319

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4566

> <NAME>
Camazepam

> <CAS>
36104-80-0

> <SYNONYMS>
Albego; CMZ; CZ; Limpidon; Paxor

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Benzodiazepine; Hypnotic and Sedative; Synthetic Compound; Neuromuscular Agent

$$$$

  Mrv0541 08301417052D          

 20 22  0  0  0  0            999 V2000
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4567

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(C=C(Cl)C=C2)C(=NC1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

> <INCHI_KEY>
InChIKey=CHIFCDOIPRCHCF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
29.372205418410026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.017018366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-ol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.135093440703117

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
305.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9118371551172166

> <JCHEM_PKA_STRONGEST_BASIC>
2.038669295389793

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
82.25590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delorazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4567

> <NAME>
Delorazepam

> <CAS>
2894-67-9

> <SYNONYMS>
CDDZ; Chlordesmethyldiazepam; Dadumir; Delorazepam Almus; Delorazepam Alter; Delorazepam Aurobindo; Delorazepam DOC; Delorazepam EG; Delorazepam Germed; Delorazepam Hexal; Delorazepam Mylan; Delorazepam Pensa; Delorazepam Ranbaxy; Delorazepam ratiopharm; Delorazepam Sandoz; Delorazepam Teva; Delorazepam Winthrop; EN

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anticonvulsant; Synthetic Compound

$$$$

  Mrv0541 08301417052D          

 25 27  0  0  0  0            999 V2000
    4.8738   -2.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  2  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4568

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)

> <INCHI_KEY>
InChIKey=CUCHJCMWNFEYOM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16379781840511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.067698236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14ClFN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7-chloro-5-(2-fluorophenyl)-2-hydroxy-3H-1,4-benzodiazepine-3-carboxylate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.314218757846486

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
360.767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.006836073040876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.488689947575959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4471989927372194

> <JCHEM_POLAR_SURFACE_AREA>
71.25

> <JCHEM_REFRACTIVITY>
93.1653

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl loflazepate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4568

> <NAME>
Ethyl loflazepate

> <CAS>
29177-84-2

> <SYNONYMS>
Azutolem; Bigson; Ethyl loflazepic acid; Medetax; Meilax; Ronlax; Sukarnase; Victan

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Ether; Amide; Ester; Drug; Synthetic Compound

$$$$

  Mrv0541 08301417052D          

 21 23  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4570

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

> <INCHI_KEY>
InChIKey=ROYOYTLGDLIGBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.47340039054969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.062218928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12ClFN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.218788503666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
302.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8889263261678797

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
80.0283

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludiazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4570

> <NAME>
Fludiazepam

> <CAS>
3900-31-0

> <SYNONYMS>
7-chloro-5-(O-Fluorophenyl)-1,3-dihydro-1-methyl-2H-1,4-benzodiazepin-2-one; Erispan; Fludiazepamum

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Amide; Drug; Benzodiazepine; Synthetic Compound

$$$$

  Mrv0541 08301417062D          

 28 30  0  0  0  0            999 V2000
    2.6596    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -4.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903   -4.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -4.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -3.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 13  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 13  2  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4572

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

> <INCHI_KEY>
InChIKey=RUJBDQSFYCKFAA-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.128452817619106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
382.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.8256045320000003

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
382.4528

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.238208221165145

> <JCHEM_POLAR_SURFACE_AREA>
61.640000000000015

> <JCHEM_REFRACTIVITY>
109.0347

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seriel

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4572

> <NAME>
Tofisopam

> <CAS>
22345-47-7

> <SYNONYMS>
Emandaxin; Grandaxin; Tofizopam

> <TYPES>
Organic Compound; Amine; Ether; Drug; Benzodiazepine; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 08301417062D          

 22 25  0  0  0  0            999 V2000
    1.7100   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.9280    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  2  0  0  0  0
 19  8  2  0  0  0  0
 20 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4573

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NN=C2CN=C(C3=C(SC(Br)=C3)N12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

> <INCHI_KEY>
InChIKey=UMSGKTJDUHERQW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98556181117152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.949807384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10BrClN4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.9043389453333326

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
393.689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492390851771827

> <JCHEM_PKA_STRONGEST_BASIC>
3.899385708401323

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
101.92739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brotizolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4573

> <NAME>
Brotizolam

> <CAS>
57801-81-7

> <SYNONYMS>
Lendorm; Lendormin; Lindormin; Mederantil; WE-941

> <TYPES>
Organic Compound; Organochloride; Organobromide; Bromide Compound; Drug; Synthetic Compound

$$$$

  Mrv0541 09051413102D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4575

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

> <INCHI_KEY>
InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.692276687680465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
110.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,2-diol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
110.1106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.794732100904419

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342309260967141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287220763519362

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.019799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
catechol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4575

> <NAME>
Pyrocatechol

> <CAS>
120-80-9

> <SYNONYMS>
1,2-Dihydroxybenzene; 2-Hydroxyphenol; Catechol; Durafur Developer C; Fouramine PCH; Fourrine 68; O-Benzenediol; O-Dihydroxybenzene; O-Dioxybenzene; O-Hydroquinone; O-Hydroxyphenol; O-Phenylenediol; Oxyphenate; Oxyphenic acid; Pelagol Grey C; Phthalhydroquinone; Phthalic alcohol; Pyrocatechin; Pyrocatechine

> <TYPES>
Organic Compound; Pesticide; Pollutant; Food Toxin; Metabolite; Fragrance Toxin; Cigarette Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0397

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H

> <INCHI_KEY>
InChIKey=UFNIBRDIUNVOMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.310183374978536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4'-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0397

> <NAME>
2,4'-Dichlorobiphenyl

> <CAS>
34883-43-7

> <SYNONYMS>
2,4'-DiCB; 2,4'-Dichloro-1,1'-biphenyl; 2,4'-Dichloro-1,1'-diphenyl; 2,4'-PCB; PCB 8

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413102D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4576

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

> <INCHI_KEY>
InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.623320117535721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
124.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyphenol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.5120092286666669

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MASS>
124.1372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977540753803286

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8904950754181264

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
34.5021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiacol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4576

> <NAME>
Guaiacol

> <CAS>
1990-05-01

> <SYNONYMS>
1-Hydroxy-2-methoxybenzene; 2-Hydroxyanisole; 2-Methoxy-Phenol; 2-Methoxyphenol; Anastil; Catechol monomethyl ether; Creodon; Guaiacol (liquid) extra pure; Guaiastil; Guaicol; Guaicolina; Guajakol; Guajol; Guasol; Guiacol; Methoxyphenol; Methylcatachol; Methylcatechol; O-Guaiacol; O-Hydroxyanisole; O-Methoxy-Phenol; O-Methoxyphenol; O-Methyl catechol; Pyrocatechol monomethyl ether; Pyroguaiac acid

> <TYPES>
Organic Compound; Ether; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413102D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4577

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

> <INCHI_KEY>
InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.751706760439287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
110.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,4-diol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MASS>
110.1106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.553013032476033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676283592749463

> <JCHEM_PKA_STRONGEST_BASIC>
-5.887165947200477

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.019799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroquinone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4577

> <NAME>
Hydroquinone

> <CAS>
123-31-9

> <SYNONYMS>
1,4-Benzenediol; 1,4-Dihydroxy-benzeen; 1,4-Dihydroxy-benzol; 1,4-Dihydroxybenzen; 1,4-Diidrobenzene; 4-Hydroxyphenol; a-Hydroquinone; alpha-Hydroquinone; b-Quinol; Benzene-1,4-diol; Benzohydroquinone; Benzoquinol; beta-Quinol; Dihydroquinone; Dihydroxybenzene; Hydrochinon; Hydrochinone; Hydroquinol; Hydroquinole; Hydroquinone for synthesis; Hydroquinone gr; Hydroquinoue; Idrochinone; Melanex; p-Benzenediol; p-Dihydroxybenzene; p-Dioxobenzene; p-Dioxybenzene; p-Hydroquinone; p-Hydroxybenzene; p-Hydroxyphenol; Phiaquin; Quinol; Solaquin forte

> <TYPES>
Organic Compound; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413102D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4578

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

> <INCHI_KEY>
InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.745918249108636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
108.021129372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.0241138113333332

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MASS>
108.0948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.670583839914011

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
31.028799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4578

> <NAME>
Quinone

> <CAS>
106-51-4

> <SYNONYMS>
1,4-Benzoquine; 1,4-Benzoquinone; 1,4-Cyclohexadiene dioxide; 1,4-Cyclohexadienedione; 1,4-Diossibenzene; 1,4-Dioxy-benzol; 1,4-Dioxybenzene; 2,5-Cyclohexadiene-1,4-dione; 2,5-cyclohexadiene-1-4-dione; Benzo-1,4-quinone; Benzo-chinon; Benzoquinone; Chinon; Chinone; Cyclohexadiene-1,4-dione; Cyclohexadienedione; Eldoquin; p-Benzoquinone; p-Chinon; p-Quinone; Para-Benzoquinone; Para-Quinone; Quinone1,4-Benzoquinone; Semiquinone anion; Semiquinone radicals

> <TYPES>
Organic Compound; Ketone; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413102D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4580

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

> <INCHI_KEY>
InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.741670544126459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
110.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,3-diol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.3661151726666665

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
110.1106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.725686553960157

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26428499493661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.663505847935281

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.019799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resorcinol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4580

> <NAME>
1,3-Benzenediol

> <CAS>
108-46-3

> <SYNONYMS>
1,3-Dihydroxy-Benzene; 1,3-Dihydroxybenzene; 3-Hydroxyphenol; FEMA 3589; m-Benzenediol; m-Dihydroxybenzene; m-Dioxybenzene; m-Hydroquinone; m-Hydroxy-Phenol; m-Hydroxyphenol; Resorcin; Resorcinol, 8CI; Resorzin; Rezorsine

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051413102D          

 17 19  0  0  0  0            999 V2000
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4581

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=N)NC2=C1C=C(C=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=UQVKZNNCIHJZLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5303932699236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.106196404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-6-phenyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-imine

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.2036807253333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
224.2612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.829164398223426

> <JCHEM_POLAR_SURFACE_AREA>
52.010000000000005

> <JCHEM_REFRACTIVITY>
79.9944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PhIP

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4581

> <NAME>
1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

> <CAS>
105650-23-5

> <SYNONYMS>
1-Methyl-6-phenyl-1H-imidazo(4,5-b)pyridin-2-amine; 1-Methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine, 9CI; 1H-Imidazo(4,5-b)pyridin-2-amine, 1-methyl-6-phenyl- (9CI); 1H-Imidazo(4,5-b)pyridine; 2-Amino-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridine; 2-Amino-1-methyl-6-phenyl-imidazo [4,5-b] pyridine; 2-Amino-1-methyl-6-phenyl-Imidazo(4,5-b)pyridine; 2-Amino-1-methyl-6-phenylimidazo [4,5-b]pyridine (PhIP); 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine; 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine; PhIP; PIQ

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09051413102D          

  6  5  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4583

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

> <INCHI_KEY>
InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.763194340416904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxycarboximidic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.9125748915047456

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8851390692179324

> <JCHEM_PKA_STRONGEST_BASIC>
12.128507097141867

> <JCHEM_POLAR_SURFACE_AREA>
53.31

> <JCHEM_REFRACTIVITY>
32.043600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4583

> <NAME>
Ethyl carbamate

> <CAS>
51-79-6

> <SYNONYMS>
Aethylcarbamat; Aethylurethan; Carbamate, ethyl; Carbamic acid ethyl ester; Carbamic acid, ethyl ester; Carbamidsaeure-aethylester; Estane 5703; Ethyl aminoformate; Ethyl carbamic acid; Ethyl ester of carbamic acid; Ethyl urethan; Ethyl urethane; Ethylcarbamate; Ethylester kyseliny karbaminove; Ethylurethan; Ethylurethane; Leucethane; Leucothane; NH2COOC2H5; NSC 746; O-Ethyl carbamate; O-Ethyl urethane; O-Ethylurethane; Pracarbamin; Pracarbamine; U-Compound; Uretan; Uretan etylowy; Uretano; Urethan; Urethane; Urethane + ethanol (combination); Urethane, INN; Urethanum

> <TYPES>
Organic Compound; Amine; Ether; Ester; Pollutant; Food Toxin; Antineoplastic Agent; Anesthetic, Intravenous; Metabolite; Lachrymator; Synthetic Compound; Carcinogen

$$$$

  Mrv0541 09051413112D          

 23 26  0  0  0  0            999 V2000
    4.4714   -2.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  2  0  0  0  0
 21 15  2  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4584

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3

> <INCHI_KEY>
InChIKey=VMZUTJCNQWMAGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.638855250872396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
342.070594897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15ClN4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.060019822666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
342.846

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.276864416178967

> <JCHEM_PKA_STRONGEST_BASIC>
4.638754883722205

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
104.725

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etizolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4584

> <NAME>
Etizolam

> <CAS>
40054-69-1

> <SYNONYMS>
1-Methyl-6-o-chlorophenyl-8-ethyl-4H-s-triazolo[3,4-c]thieno[2,3-e]1,4-diazepine; 4-(2-Chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine; 4-(2-Chlorophenyl)-2-ethyl-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3a][1,4]diazepine; Depas

> <TYPES>
Organic Compound; Organochloride; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413112D          

 22 24  0  0  0  0            999 V2000
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4585

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3

> <INCHI_KEY>
InChIKey=FJIKWRGCXUCUIG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06755060160482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
334.027583052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.391391556666667

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
335.185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.676469443853929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.156070814774956

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
85.8151

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lormetazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4585

> <NAME>
Lormetazepam

> <CAS>
848-75-9

> <SYNONYMS>
()-Lorazepam; 7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one; 7-Chloro-5-(O-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one; Ergocalm; Loramet; Lorazepam; Lormetazepamum; Methyllorazepam; N-Methyllorazepam; Noctamid; Noctamide; O-Chlorooxazepam; O-Chloroxazepam

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413112D          

 22 24  0  0  0  0            999 V2000
    4.6575    3.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4586

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(C=C1)N(CC#C)C(=O)CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2

> <INCHI_KEY>
InChIKey=MFZOSKPPVCIFMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.65784570485039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
308.071640755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-phenyl-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.304169613333334

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
308.762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.885073603968158

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
87.39209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
domar

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4586

> <NAME>
Pinazepam

> <CAS>
52463-83-9

> <SYNONYMS>
7-Chloro-1-propargyl-5-phenyl-2H-1,4-benzodiazepin-2-one; Domar; Duna

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0398

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=KKQWHYGECTYFIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.276750514690825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dichloro-2-phenylbenzene

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0398

> <NAME>
2,5-Dichlorobiphenyl

> <CAS>
34883-39-1

> <SYNONYMS>
2,5-DiCB; 2,5-Dichloro-1,1'-biphenyl; 2,5-PCB; 3,6-Dichlorobiphenyl; PCB 9

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413112D          

 19 21  0  0  0  0            999 V2000
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4588

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(C=C(Cl)C=C2)C(=NC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)

> <INCHI_KEY>
InChIKey=AKPLHCDWDRPJGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.542156572533077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.055990691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-ol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.508359170054472

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
270.714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.368104143677259

> <JCHEM_PKA_STRONGEST_BASIC>
2.7501880771259004

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
77.45110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomax

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4588

> <NAME>
Nordiazepam

> <CAS>
1088-11-5

> <SYNONYMS>
1-Demethyldiazepam; 7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one; 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one; 7-Chloro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one; Chlordesmethyldiazepam; Dealkylprazepam; Desmethyldiazepam; N-Demethyldiazepam; N-Deoxydemoxepam; N-desmethyldiazepam; N1-Desmethyldiazepam; Nordazepam; Nordazepamum; Norprazepam

> <TYPES>
Organic Compound; Organochloride; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413112D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4589

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

> <INCHI_KEY>
InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.283022993377383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.8068156553333333

> <ALOGPS_LOGS>
0.11

> <JCHEM_MASS>
72.1057

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68029359996891

> <JCHEM_PKA_STRONGEST_BASIC>
-7.264650301548389

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.8217

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl(ethyl) ketone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4589

> <NAME>
Butanone

> <CAS>
78-93-3

> <SYNONYMS>
2-Butanone; Butan-2-one; Ethyl methyl ketone; MEK; Methyl ethyl ketone

> <TYPES>
Organic Compound; Pollutant; Food Toxin; Plant Toxin; Metabolite; Lachrymator; Household Toxin; Natural Compound

$$$$

  Mrv0541 09051413112D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4592

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.21056205812788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.9217587976666666

> <ALOGPS_LOGS>
0.43

> <JCHEM_MASS>
88.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.907922196332106

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyric acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4592

> <NAME>
Butyric acid

> <CAS>
107-92-6

> <SYNONYMS>
1-Butanoate; 1-Butanoic acid; 1-Butyrate; 1-Butyric acid; 1-Propanecarboxylate; 1-Propanecarboxylic acid; Butanate; Butanic acid; Butanoate; Butanoic acid; Buttersaeure; Butyrate; Ethylacetate; Ethylacetic acid; Honey robber; Kyselina maselna; N-Butanoate; N-Butanoic acid; N-Butyrate; N-Butyric acid; Propanecarboxylate; Propanecarboxylic acid; Propylformate; Propylformic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051413122D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4594

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.392543338965712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
144.2114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.275600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caprylic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4594

> <NAME>
Caprylic acid

> <CAS>
124-07-2

> <SYNONYMS>
1-Heptanecarboxylate; 1-Heptanecarboxylic acid; Caprylate; capryloate; Caprylsaeure; Emery 657; Enantic acid; Kaprylsaeure; Kortacid 0899; Lunac 8-95; Lunac 8-98; N-Caprylate; N-Caprylic acid; N-Octanoate; N-Octanoic acid; N-Octoate; N-Octoic acid; N-Octylate; N-Octylic acid; Neo-Fat 8; Neo-Fat 8S; octanoate; octanoic acid; Octic acid; octoic acid; Octylate; Octylic acid; Prifac 2901

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Dye; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051413122D          

 14 13  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4596

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.82758505095315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
200.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecanoic acid

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.478308117666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
200.3178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.6796

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauric acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4596

> <NAME>
Dodecanoic acid

> <CAS>
143-07-7

> <SYNONYMS>
1-Undecanecarboxylate; 1-Undecanecarboxylic acid; ABL; Aliphat No. 4; C12 fatty acid; Coconut oil fatty acids; DAO; Dodecanoate; Dodecanoic (lauric) acid; Dodecanoic acid (lauric acid); Dodecoic acid; Dodecylate; Dodecylcarboxylate; Dodecylic acid; Duodecyclic acid; Duodecylic acid; Edenor C 1298-100; Emery 650; Emery 651; Hydrofol acid 1255; Hydrofol acid 1295; Hystrene 9512; Kortacid 1299; LAP; LAU; Laurate; Lauric acid; Lauric acid (natural); Lauric acid, pure; Laurinsaeure; Laurostearate; Laurostearic acid; Lunac L 70; Lunac L 98; N-Dodecanoate; N-Dodecanoic acid; Neo-Fat 12; Neo-Fat 12-43; Ninol AA62 extra; Nissan NAA 122; Philacid 1200; Prifac 2920; Prifrac 2920; Undecane-1-carboxylic acid; Univol U 314; Univol U-314; Vulvate; Vulvic acid; Wecoline 1295

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09051413122D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4597

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.331230708854424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
130.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
130.1849

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.147893056329631

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4597

> <NAME>
Heptanoic acid

> <CAS>
111-14-8

> <SYNONYMS>
1-Hexanecarboxylate; 1-Hexanecarboxylic acid; Enanthate; Enanthic acid; Enanthylate; Enanthylic acid; Heptanoate; Heptoate; Heptoic acid; Heptylate; Heptylic acid; N-Heptanoate; N-Heptanoic acid; N-Heptoate; N-Heptoic acid; N-Heptylate; N-Heptylic acid; Oenanthate; Oenanthic acid; Oenanthylate; Oenanthylic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051413122D          

 16 15  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4599

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <INCHI_KEY>
InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.077497614232783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradecanoic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.367445447666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
228.3709

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.88159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myristic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4599

> <NAME>
Myristic acid

> <CAS>
544-63-8

> <SYNONYMS>
1-Tridecanecarboxylate; 1-Tridecanecarboxylic acid; Crodacid; Myristate; Myristic acid pure; Myristoate; Myristoic acid; N-Tetradecan-1-oate; N-Tetradecan-1-oic acid; N-Tetradecanoate; N-Tetradecanoic acid; Tetradecanoate; Tetradecanoic (Myristic) acid; Tetradecanoic acid

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051413132D          

 15 14  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4604

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

> <INCHI_KEY>
InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.974676373229762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
214.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.922876782666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
214.3443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.2806

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridecanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4604

> <NAME>
Tridecanoic acid

> <CAS>
638-53-9

> <SYNONYMS>
(S)-2-Aminotridecanoate; (S)-2-Aminotridecanoic acid; 2S-Amino-tridecanoate; 2S-Amino-tridecanoic acid; N-Tridecanoate; N-Tridecanoic acid; N-Tridecoate; N-Tridecoic acid; Tridecanoate; Tridecylate; Tridecylic acid

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051413142D          

 34 38  0  0  1  0            999 V2000
    4.0668   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18 10  1  1  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  1  0  0  0
 24 22  2  0  0  0  0
 25  1  1  0  0  0  0
 25 16  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 22  1  0  0  0  0
 29  9  1  0  0  0  0
 29 14  1  0  0  0  0
 30  9  1  0  0  0  0
 30 15  1  0  0  0  0
 13 31  1  1  0  0  0
 18 32  1  6  0  0  0
 19 33  1  6  0  0  0
 20 34  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4617

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(OC)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=YJGVMLPVUAXIQN-XVVDYKMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73687987466435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
414.13146768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6227982693333332

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
414.4053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.015751296514601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.229310382904514

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
103.90499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
condylox

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4617

> <NAME>
Podofilox

> <CAS>
477-47-4

> <SYNONYMS>
(-)-Podophyllotoxin; 9-HYDROXY-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-D][1,3]dioxol-6(5ah)-one; Condylox; Podophyllinic acid lactone; Podophyllotoxin; Podophyllotoxin 7; PPT

> <TYPES>
Organic Compound; Ether; Ester; Drug; Antineoplastic Agent, Phytogenic; Tubulin Modulator; Metabolite; Keratolytic Agent; Synthetic Compound; Antimitotic Agent

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0399

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(Cl)=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H

> <INCHI_KEY>
InChIKey=IYZWUWBAFUBNCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.94337367108131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-2-phenylbenzene

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0399

> <NAME>
2,6-Dichlorobiphenyl

> <CAS>
33146-45-1

> <SYNONYMS>
2,6-DiCB; 2,6-Dichloro-1,1'-biphenyl; 2,6-PCB; PCB 10

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413142D          

 27 28  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  3  0  0  0  0
 16  7  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
  9 20  1  1  0  0  0
 14 20  1  1  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  1  0  0  0
 12 25  1  6  0  0  0
 13 26  1  1  0  0  0
 14 27  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4618

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=ZKSZEJFBGODIJW-GMDXDWKASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.379250446987974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
295.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.8170511343333331

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
295.2879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193430953506976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207629178674306

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084265018608

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
70.0964

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-prunasin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4618

> <NAME>
Prunasin

> <CAS>
99-18-3

> <SYNONYMS>
(-)-(2R)-Prunasin; (-)-Prunasin; (2R)-(beta-D-Glucopyranosyloxy)(phenyl)acetonitrile; (2R)-Prunasin; (R)-(beta-D-Glucopyranosyloxy)phenylacetonitrile; (R)-alpha-(beta-D-Glucopyranosyloxy)benzene-acetonitrile; (R)-Mandelonitrile beta-D-glucopyranoside; (R)-Mandelonitrile beta-D-glucoside; (R)-Prunasin; D-Prunasin

> <TYPES>
Organic Compound; Nitrile; Ether; Food Toxin; Cyanogenic Glycoside; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09051413152D          

 27 28  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  3  0  0  0  0
 16  7  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
  9 20  1  6  0  0  0
 14 20  1  1  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
  9 22  1  6  0  0  0
 10 23  1  6  0  0  0
 11 24  1  1  0  0  0
 12 25  1  6  0  0  0
 13 26  1  1  0  0  0
 14 27  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4619

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
InChIKey=ZKSZEJFBGODIJW-YOVYLDAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.297558360620734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
295.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.8170511343333331

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
295.2879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193430953506976

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207629178674306

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084265018608

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
70.0964

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-prunasin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4619

> <NAME>
Sambunigrin

> <CAS>
99-19-4

> <SYNONYMS>
(2S)-(beta-D-Glucopyranosyloxy)(phenyl)acetonitrile; (2S)-Sambunigrin; (S)-Mandelonitrile beta-D-glucoside; (S)-Prunasin; L-Prunasin

> <TYPES>
Organic Compound; Nitrile; Ether; Food Toxin; Cyanogenic Glycoside; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09071422382D          

 21 25  0  0  0  0            999 V2000
    3.1927   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8769    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470    1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    3.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4627

> <DATABASE_NAME>
t3db

> <SMILES>
N1C2=C(C3=C1C=CC1=CC=CC=C31)C1=CC=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H

> <INCHI_KEY>
InChIKey=STJXCDGCXVZHDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.521248738952302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
267.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H13N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-azapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁶,²¹]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
5.0698392026666665

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MASS>
267.3239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.61996018391195

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
86.37260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7H-dibenzo(C,G)carbazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4627

> <NAME>
7H-Dibenzo[c,g]carbazole

> <CAS>
194-59-2

> <TYPES>
Organic Compound; Lachrymator; Cigarette Toxin; Natural Compound

$$$$

  Mrv0541 09071422382D          

 13 14  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4630

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2

> <INCHI_KEY>
InChIKey=MUNOBADFTHUUFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.430298993566623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
169.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylaniline

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.7915452239999996

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
169.2224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.336752135969589

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.89460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylaniline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4630

> <NAME>
3-Aminobiphenyl

> <CAS>
2243-47-2

> <TYPES>
Organic Compound; Amine; Dye; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422382D          

 13 12  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  3  0  0  0  0
 10  5  1  0  0  0  0
  7 10  1  6  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4631

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](NCCC#N)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3,5H2,1-2H3,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=RXNXODTWPQTIHO-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.01014815275066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
170.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2-cyanoethyl)amino]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.9569688304335804

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
170.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.434048127077157

> <JCHEM_PKA_STRONGEST_BASIC>
8.417431611822975

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
44.0308

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2-cyanoethyl)amino]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4631

> <NAME>
N-(2-Cyanoethyl)valine

> <CAS>
51078-49-0

> <TYPES>
Organic Compound; Amine; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422392D          

 12 13  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4636

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1C=CC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H

> <INCHI_KEY>
InChIKey=KETQAJRQOHHATG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.480850257696591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
158.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydronaphthalene-1,2-dione

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.2062991606666666

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
158.1534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.63860637855902

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
46.165000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-naphthoquinone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4636

> <NAME>
1,2-Naphthoquinone

> <CAS>
524-42-5

> <SYNONYMS>
1,2-Dihydro-1,2-diketo-naphthalene; 1,2-Naphthalenedione; beta-Naphthoquinone; o-Naphthoquinone; ortho-naphthoquinone

> <TYPES>
Organic Compound; Fuel; Ester; Pollutant; Cigarette Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422402D          

 24 26  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -3.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4646

> <DATABASE_NAME>
t3db

> <SMILES>
OCCN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2

> <INCHI_KEY>
InChIKey=VOJLELRQLPENHL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10093587161379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
348.067698236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14ClFN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.239946804666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
348.756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.559732562302433

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.674903881208058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3449340892348416

> <JCHEM_POLAR_SURFACE_AREA>
73.13

> <JCHEM_REFRACTIVITY>
87.519

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxefazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4646

> <NAME>
Doxefazepam

> <CAS>
40762-15-0

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Amide; Drug; Synthetic Compound

$$$$

  Mrv0541 09071422402D          

 19 21  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4648

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3

> <INCHI_KEY>
InChIKey=YLCXGBZIZBEVPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.191915515548807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.092376197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.2095000240000005

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
270.757

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.568037695238752

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
80.85170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
narsis

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4648

> <NAME>
Medazepam

> <CAS>
2898-12-6

> <SYNONYMS>
Pamnace

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Synthetic Compound

$$$$

  Mrv0541 09071422402D          

 24 27  0  0  0  0            999 V2000
   -1.2468    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    3.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    3.2372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    2.8845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    2.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  5  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4649

> <DATABASE_NAME>
t3db

> <SMILES>
CC1COC2(N1CC(O)=NC1=C2C=C(Cl)C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)

> <INCHI_KEY>
InChIKey=ANUCDXCTICZJRH-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.583541899432895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
362.05888318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(2-chlorophenyl)-5-methyl-3-oxa-6,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),8,11,13-tetraen-8-ol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
5.271960726666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
363.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7596754954741165

> <JCHEM_PKA_STRONGEST_BASIC>
1.576183257537802

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
96.2204

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melex

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4649

> <NAME>
Mexazolam

> <CAS>
31868-18-5

> <SYNONYMS>
Melex

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Synthetic Compound

$$$$

  Mrv0541 09071422402D          

 22 24  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18  1  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4650

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(C=C2)N(=O)=O)C(=NCC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=GWUSZQUVEVMBPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.537282019044646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
295.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-7-nitro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.4120260803333338

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
295.2927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.67966064307828

> <JCHEM_POLAR_SURFACE_AREA>
78.49000000000001

> <JCHEM_REFRACTIVITY>
82.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elimin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4650

> <NAME>
Nimetazepam

> <CAS>
2011-67-8

> <SYNONYMS>
1,3-dihydro-1-Methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one; 1-Methyl-5-phenyl-7-nitro-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 1-Methyl-7-nitro-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one; 1-Methylnitrazepam; Dormalon; Erimin; Methylnitrazepam; Nimetazepamum; Ro 5-3453

> <TYPES>
Organic Compound; Amine; Amide; Drug; Synthetic Compound

$$$$

  Mrv0541 09071422412D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4652

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=CCXQVBSQUQCEEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.39119249419421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
149.968027493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromobutan-2-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.5296547279999997

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
151.002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.69130760580997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5563153762077775

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.558400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-2-butanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4652

> <NAME>
Bromomethyl ethyl ketone

> <CAS>
816-40-0

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422412D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4653

> <DATABASE_NAME>
t3db

> <SMILES>
ON=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/CHCl2NO/c2-1(3)4-5/h5H

> <INCHI_KEY>
InChIKey=JIRJHEXNDQBKRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
7.928534881488432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
112.943519073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CHCl2NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-N-hydroxymethanecarbonimidoyl chloride

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.3261904416666668

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
113.931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6223022216375655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.155063319497467

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
21.0369

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosgene oxime

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4653

> <NAME>
Phosgene oxime

> <CAS>
1794-86-1

> <TYPES>
Organic Compound; Organochloride; Industrial/Workplace Toxin; Synthetic Compound; Urticant

$$$$

  Mrv0541 09071422412D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4654

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)(Cl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/CCl3NO/c2-1(3,4)5-6

> <INCHI_KEY>
InChIKey=WXWITNRAXGTELB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.826150212237106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
146.904546748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CCl3NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloro(nitroso)methane

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.410656444

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
148.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
6.4467

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methane, trichloronitroso-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4654

> <NAME>
Trichloronitroso-methane

> <CAS>
3711-49-7

> <TYPES>
Organic Compound; Organochloride; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422412D          

  7  6  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4655

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)(Cl)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7

> <INCHI_KEY>
InChIKey=LFHISGNCFUNFFM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
10.572002076730907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.89946137

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CCl3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloro(nitro)methane

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4710852379999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
164.375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
9.194700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropicrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4655

> <NAME>
Chloropicrin

> <CAS>
76-06-2

> <SYNONYMS>
1,1,1-Trichloronitromethane; Chlorpikrin; Trichlornitromethan; Trichloronitromethane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Lachrymator; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09071422412D          

 10 10  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4656

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

> <INCHI_KEY>
InChIKey=BUZYGTVTZYSBCU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.349909305287927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
154.018542553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-chlorophenyl)ethan-1-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.134938011

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
154.594

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.056455198414668

> <JCHEM_PKA_STRONGEST_BASIC>
-7.388219466297953

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.265600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloroacetophenone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4656

> <NAME>
P-Chloroacetophenone

> <CAS>
99-91-2

> <TYPES>
Organic Compound; Organochloride; Ester; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422412D          

 13 13  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  3  0  0  0  0
 13  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D4657

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C(C#N)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H5ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H

> <INCHI_KEY>
InChIKey=FQSXBLOWLYPURG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.389814336214727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.014125877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7766050913333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
188.613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
51.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-chlorophenyl)methylidene]propanedinitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4657

> <NAME>
P-Chlorobenzylidenemalonitrile

> <CAS>
1867-38-5

> <TYPES>
Organic Compound; Organochloride; Nitrile; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422412D          

 15 17  0  0  0  0            999 V2000
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4658

> <DATABASE_NAME>
t3db

> <SMILES>
O1C2=CC=CC=C2C=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H

> <INCHI_KEY>
InChIKey=NPUACKRELIJTFM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.894816863072663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
195.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.3745480956666665

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
195.2167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3354285394855848

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
61.57040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenz(b,f)(1,4)oxazepine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4658

> <NAME>
Dibenz(b,F)-1,4-oxazepine

> <CAS>
257-07-8

> <SYNONYMS>
Dibenzo[b,F][1,4]Oxazepine

> <TYPES>
Organic Compound; Ether; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0401

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=ZGHQUYZPMWMLBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.50723346536495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-4-phenylbenzene

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0401

> <NAME>
3,4-Dichlorobiphenyl

> <CAS>
2974-92-7

> <SYNONYMS>
3, 4-Dichlorobiphenyl; 3,4-DiCB; 3,4-Dichloro-1,1'-biphenyl; 3,4-PCB; PCB 12

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09151414312D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4659

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
InChIKey=IMACFCSSMIZSPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.060341247527965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
154.018542553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1-phenylethan-1-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.068237144666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MASS>
154.594

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.370267906027696

> <JCHEM_PKA_STRONGEST_BASIC>
-7.71496265346217

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.214000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenacyl chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4659

> <NAME>
a-Chloroacetophenone

> <CAS>
532-27-4

> <TYPES>
Organic Compound; Organochloride; Ester; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09151414312D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  3  0  0  0  0
 13  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D4660

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C=C(C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

> <INCHI_KEY>
InChIKey=JJNZXLAFIPKXIG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.14612675025557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.014125877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-chlorophenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7766050913333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
188.613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
51.89760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CS gas

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4660

> <NAME>
2-Chlorobenzylidene malononitrile

> <CAS>
2698-41-1

> <TYPES>
Organic Compound; Organochloride; Nitrile; Aerosol Spray Component; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422412D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4661

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CI

> <INCHI_IDENTIFIER>
InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3

> <INCHI_KEY>
InChIKey=MFFXVVHUKRKXCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
14.339672424728704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
213.949072888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7IO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-iodoacetate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2249171646666666

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
214.0017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.151902470644812

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.245200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl iodoacetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4661

> <NAME>
Ethyl iodoacetate

> <CAS>
623-48-3

> <TYPES>
Organic Compound; Ether; Ester; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422032D          

 24 27  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  6  0  0  0
 14 21  1  1  0  0  0
 15 22  1  6  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4668

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.132970437790405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.745501328333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
272.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060716263132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156894889

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-estradiol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4668

> <NAME>
Estradiol

> <CAS>
50-28-2

> <SYNONYMS>
(17beta)-Estra-1,3,5(10)-triene-3,17-diol; 17beta Oestradiol; 17beta-Estra-1,3,5(10)-triene-3,17-diol; 17beta-Oestradiol; Alora; Benzhormovarine; beta-Estradiol; cis-Estradiol; Climara; Depo-Estradiol; Dihydrofollicular hormone; Dihydrofolliculin; Dihydrotheelin; Dihydroxyestrin; Divigel; Elestrin; Estrace; Estraderm MX; Estraderm TTS; Estradiol-17beta; Estradiolum; Estrasorb; Estring; Estrofem; Estrogel; EvaMist; Femestral; Femring; Femtrace; Innofem; Lio-Oid; Menostar; Minivelle; Vagifem; Vivelle; Vivelle-Dot

> <TYPES>
Organic Compound; Drug; Food Toxin; Estrogen; Animal Toxin; Synthetic Compound; Contraceptive Agent; Anti-Menopausal Agent

$$$$

  Mrv0541 09101422042D          

 15 16  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4672

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

> <INCHI_KEY>
InChIKey=YBRVSVVVWCFQMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.480621576245372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-aminophenyl)methyl]aniline

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.4071879349999996

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
198.2637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.8256718832674315

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
65.19600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-diaminodiphenylmethane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4672

> <NAME>
4,4'-Methylenedianiline

> <CAS>
101-77-9

> <SYNONYMS>
4, 4'-Diphenylmethanediamine; 4, 4'-Methylenebis(aniline); 4,4'-Diaminodiphenylmethan; 4,4'-Diaminodiphenylmethane; 4,4'-Diphenylmethanediamine; 4,4'-Methylene(bisaniline); 4,4'-Methylene-Dianiline; 4,4'-Methylenebis(benzeneamine); 4,4'-Methylenebis-Benzenamine; 4,4'-Methylenebis[aniline]; 4,4'-Methylenedi-Aniline; 4,4'-Methylenedibenzenamine; 4,4-Methylenedianiline; 4-(4-Aminobenzyl)aniline; 4-(4-Aminobenzyl)phenylamine; alpha-(p-Aminophenyl)-p-Toluidine; Ancamine TL; Araldite hardener 972; Bis(4-aminophenyl)methane; Bis(aminophenyl)methane; Bis(p-aminophenyl)methane; Bis-p-aminofenylmethan; Curithane; DADPM; DAPM; DDM; Di(4-aminophenyl)methane; Di-(4-aminophenyl)methane; Diaminodiphenylmethane; Dianilinemethane; Dianilinomethane; Epicure DDM; Epikure DDM; Jeffamine AP-20; MDA; Methylenebis(aniline); Methylenebis[aniline]; Methylenedianiline; p, p'-Methylenedianiline; p,p'-Diaminodifenylmethan; p,p'-Diaminodiphenylmethane; p,p'-Methylenedianiline; Sumicure M; Tonox

> <TYPES>
Organic Compound; Amine; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422042D          

 31 36  0  0  0  0            999 V2000
    2.4022    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -5.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -6.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -3.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   -5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -7.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -7.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -7.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 17  8  1  0  0  0  0
 28 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 28 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  2  0  0  0  0
 21  2  2  0  0  0  0
 21 11  1  0  0  0  0
 22  3  2  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23  6  1  0  0  0  0
 23 13  2  0  0  0  0
 23 21  1  0  0  0  0
 24  5  1  0  0  0  0
 24 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26  7  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 18 10  1  0  0  0  0
 17  9  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  2  0  0  0  0
 31  1  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4673

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(C=C(C=C1)C1=CC=C2C=C(C=CC2=C1)C(O)=O)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)

> <INCHI_KEY>
InChIKey=LZCDAPDGXCYOEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57425276167684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
412.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H28O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[3-(adamantan-1-yl)-4-methoxyphenyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
6.458501423666666

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MASS>
412.5201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9892612421177724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8289204668822325

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
122.07189999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
differin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4673

> <NAME>
Adapalene

> <CAS>
106685-40-9

> <SYNONYMS>
6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid; Adaferin; Adapaleno; Adapalenum; Differin; Differine

> <TYPES>
Organic Compound; Ether; Ester; Drug; Dermatologic Agent; Anti-Inflammatory Agent, Non-Steroidal; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422042D          

 28 31  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4674

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(C=CC(NS(C)(=O)=O)=C1)N=C1C2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.418277990278455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(9,10-dihydroacridin-9-ylidene)amino]-3-methoxyphenyl}methanesulfonamide

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.276505297333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
393.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.94103059144358

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.229508065331595

> <JCHEM_PKA_STRONGEST_BASIC>
1.4714687420278483

> <JCHEM_POLAR_SURFACE_AREA>
79.79

> <JCHEM_REFRACTIVITY>
110.95369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amsacrine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4674

> <NAME>
Amsacrine

> <CAS>
51264-14-3

> <SYNONYMS>
4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide; 4'-(9-Acridinylamino)methanesulfon-m-anisidide; 4'-(9-Acridinylamino)methanesulfon-meta-anisidide; 4'-(9-Acridinylamino)methanesulphon-m-anisidide; Acridinyl Anisidide; Amekrin; AMSA P-D; Amsidine; Amsidyl; M-AMSA; MAMSA

> <TYPES>
Organic Compound; Ether; Amide; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound; Intercalating Agent

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0402

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H

> <INCHI_KEY>
InChIKey=CJDNEKOMKXLSBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.645432559646537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biphenyl, 3,4'-dichloro-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0402

> <NAME>
3,4'-Dichlorobiphenyl

> <CAS>
2974-90-5

> <SYNONYMS>
3,4'-DiCB; 3,4'-Dichloro-1,1'-biphenyl; 3,4'-PCB; PCB 13

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422042D          

 11 11  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4675

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3

> <INCHI_KEY>
InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.098037891437784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
155.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.6488026606666668

> <ALOGPS_LOGS>
0.46

> <JCHEM_MASS>
155.1943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.225681392301013

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
43.861000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arecoline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4675

> <NAME>
Arecoline

> <CAS>
63-75-2

> <SYNONYMS>
1,2,5,6-Tetrahydro-1-methylnicotinic acid, methyl ester; Arecaidine methyl ester; Arecaline; Arecholin; Arecholine; Arecolin; Arecoline base; Arecoline hydrobromide; Arekolin; Methyl 1,2,5, 6-tetrahydro-1-methylnicotinate; Methyl 1,2,5,6-tetrahydro-1-methylnicotinate; Methyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate; Methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate; Methyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate; Methyl N-methyl-1,2,5, 6-tetrahydronicotinate; Methyl N-methyl-1,2,5,6-tetrahydronicotinate; Methyl N-methyltetrahydronicotinate; Methylarecaiden; Methylarecaidin; N-Methyl-beta -carboxylic acid methyl ester; N-Methyltetrahydronicotinic acid, methyl ester; Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, methyl ester

> <TYPES>
Organic Compound; Amine; Ether; Ester; Food Toxin; Plant Toxin; Nootropic Agent; Metabolite; Natural Compound

$$$$

  Mrv0541 09101422042D          

 19 21  0  0  0  0            999 V2000
    4.9186   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -2.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -3.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -3.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  2  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  1  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19  8  1  0  0  0  0
 19  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4677

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C=NC(=C1SC1=NC=NC2=C1N=CN2)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

> <INCHI_KEY>
InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.325812979865105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.038193193

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N7O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-9H-purine

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
1.2156014583333332

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
277.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.841547862445042

> <JCHEM_PKA_STRONGEST_BASIC>
3.9156481564900005

> <JCHEM_POLAR_SURFACE_AREA>
118.1

> <JCHEM_REFRACTIVITY>
69.326

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immuran

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4677

> <NAME>
Azathioprine

> <CAS>
446-86-6

> <SYNONYMS>
6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine; 6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine; Azamun; Azanin; Azasan; Azathioprin; Azatioprin; Azothioprine; Imuran; Imurek; Imurel

> <TYPES>
Organic Compound; Ether; Drug; Antimetabolite; Antimetabolite, Antineoplastic; Antirheumatic Agent; Immunosuppressive Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422042D          

 12 11  0  0  0  0            999 V2000
   -1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  4  0  0  0
  8  5  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4681

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=NCCCl)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

> <INCHI_KEY>
InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.132757117963322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
213.007181961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[N'-(2-chloroethyl)-C-hydroxycarbonimidoyl]-N-nitrosoethan-1-amine

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.842260409333333

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
214.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7685591503736537

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3503758228247341

> <JCHEM_POLAR_SURFACE_AREA>
65.25999999999999

> <JCHEM_REFRACTIVITY>
47.501400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carmustine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4681

> <NAME>
Carmustine

> <CAS>
154-93-8

> <SYNONYMS>
BCNU; Becenun; Bicnu; BiCNU; bis-chloroethylnitrosourea; Bischlorethylnitrosourea; Bischlorethylnitrosurea; Bischloroethyl nitrosourea; Carmubris; Carmustin; Carmustina; Carmustinum; Carustine; Gliadel; Gliadel Wafer; N,N'-Bis(2-chloroethyl)-N-nitrosourea; Nitrumon

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

$$$$

  Mrv0541 09101422042D          

 19 19  0  0  0  0            999 V2000
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4684

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

> <INCHI_KEY>
InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96926215012678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.079284271

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.9371549819999987

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
304.212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455549351160488

> <JCHEM_PKA_STRONGEST_BASIC>
1.7171649065281474

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
79.6828

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorambucil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4684

> <NAME>
Chlorambucil

> <CAS>
305-03-3

> <SYNONYMS>
4-(P-Bis(beta-chloroethyl)aminophenyl)butyric acid; 4-(p-bis(β-chloroethyl)aminophenyl)butyric acid; 4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid; Ambochlorin; Celkeran; Chlocambucil; CHLORAMBUCIL; Chloraminophen; Chloraminophene; Chlorbutin; Chlorbutine; Chloroambucil; Chlorobutin; Chlorobutine; gamma-[P-Di(2-chloroethyl)aminophenyl]butyric acid; Leukeran; N,N-Di-2-chloroethyl-gamma-P-aminophenylbutyric acid; N,N-di-2-chloroethyl-γ-p-aminophenylbutyric acid; Phenylbutyric acid nitrogen mustard; γ-[p-di(2-chloroethyl)aminophenyl]butyric acid

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

$$$$

  Mrv0541 09101422042D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4685

> <DATABASE_NAME>
t3db

> <SMILES>
COCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3

> <INCHI_KEY>
InChIKey=XJUZRXYOEPSWMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.404739181110758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
80.002892489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(methoxy)methane

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.7383063956666667

> <ALOGPS_LOGS>
0.22

> <JCHEM_MASS>
80.514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206815076988055

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
17.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloromethyl methyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4685

> <NAME>
Chloromethyl methyl ether

> <CAS>
107-30-2

> <SYNONYMS>
alpha,alpha-Dichlorodimethyl ether; CH3OCH2Cl; Chlordimethylether; Chlormethyl methyl ether; Chloro(methoxy)methane; Chloro-methoxymethane; Chlorodimethyl ether; Chloromethoxy-Methane; Chloromethyl methyl ether (cmme); Chloromethyl methyl ether (technical grade); CMME; Dimethylchloroether; Ether methylique monochlore; Ether, chloromethyl methyl; Ether, dimethyl chloro; Methoxychloromethane; Methoxymethyl chloride; Methyl chloromethyl ether; Methyl chloromethyl ether, anhydrous; Methyl chloromethyl ether, anhydrous(dot); Methylchloromethyl ether; Mom chloride; Monochlorodimethyl ether; Monochloromethyl methyl ether

> <TYPES>
Organic Compound; Organochloride; Ether; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 13 13  0  0  0  0            999 V2000
   -2.0120    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 11 12  1  4  0  0  0
 13  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4689

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)N=NC1=C(N=CN1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)

> <INCHI_KEY>
InChIKey=FDKXTQMXEQVLRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7760494998913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
182.091608972

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(dimethyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.42588896233333373

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
182.1832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.975946503800898

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.890212850589368

> <JCHEM_PKA_STRONGEST_BASIC>
1.7165552467242113

> <JCHEM_POLAR_SURFACE_AREA>
99.72999999999999

> <JCHEM_REFRACTIVITY>
49.71059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dacarbazine - dtic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4689

> <NAME>
Dacarbazine

> <CAS>
4342-03-4

> <SYNONYMS>
4-(3,3-Dimethyl-1-triazeno)imidazole-5-carboxamide; 4-(5)-(3,3-Dimethyl-1-triazeno)imidazole-5(4)-carboxamide; 4-(Dimethyltriazeno)imidazole-5-carboxamide; 5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide; 5-(3,3-Dimethyltriazeno)imidazole-4-carboxamide; 5-(Dimethyltriazeno)imidazole-4-carboxamide; Biocarbazine; Biocarbazine R; Dacarbazin; Dacarbazina; Dacarbazinum; Dacatic; Déticène; Detimedac; DIC; DTCI; DTIC; Dtic-Dome; Dtic-dome; DTIE; HSDB 3219; ICDMT; ICDT; Imidazole Carboxamide; NCI-C04717; NSC 45388; NSC-45388

> <TYPES>
Organic Compound; Amine; Amide; Drug; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4690

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

> <INCHI_KEY>
InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
9.317615058224995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
127.943184722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2Cl2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroacetic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.0581826133333334

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MASS>
128.942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2969741576208498

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.619500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloroacetic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4690

> <NAME>
Dichloroacetic Acid

> <CAS>
79-43-6

> <SYNONYMS>
DCA; Dichloroacetate; dichloroacetate; Dichloroacetic acid

> <TYPES>
Organic Compound; Organochloride; Drug; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 22 25  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  2  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  2  0  0  0  0
 14 21  1  1  0  0  0
 16 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4693

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

> <INCHI_KEY>
InChIKey=WKRLQDKEXYKHJB-HFTRVMKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.531714768144504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,9-tetraen-14-one

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9034495526666664

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
268.3502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.64220714421414

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.41416240410701

> <JCHEM_PKA_STRONGEST_BASIC>
-5.966658532541261

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.9324

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
equilin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4693

> <NAME>
Equilin

> <CAS>
474-86-2

> <SYNONYMS>
1,3,5,7-Estratetraen-3-ol-17-one; 7-Dehydroestrone; Dihydroequilenin

> <TYPES>
Organic Compound; Drug; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 52 58  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6456   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  4  1  0  0  0  0
 19  5  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  1  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  6  0  0  0
 25 32  1  1  0  0  0
 33 28  2  0  0  0  0
 34  2  1  0  0  0  0
 34 18  1  0  0  0  0
 35  3  1  0  0  0  0
 35 19  1  0  0  0  0
 36  9  1  0  0  0  0
 36 11  1  0  0  0  0
 37  8  1  0  0  0  0
 37 28  1  0  0  0  0
 38 10  1  0  0  0  0
 38 16  1  0  0  0  0
 39 10  1  0  0  0  0
 39 17  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41 20  1  0  0  0  0
 41 29  1  0  0  0  0
 26 42  1  6  0  0  0
 29 42  1  6  0  0  0
 11 43  1  6  0  0  0
 15 44  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  6  0  0  0
 22 47  1  6  0  0  0
 24 48  1  1  0  0  0
 25 49  1  6  0  0  0
 26 50  1  1  0  0  0
 27 51  1  6  0  0  0
 29 52  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4695

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])CO[C@@]([H])(C)O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1

> <INCHI_KEY>
InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.956074238449176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
588.18429111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H32O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.1604304576666673

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
588.5566

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275621686392375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329948855010683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685409287664096

> <JCHEM_POLAR_SURFACE_AREA>
160.82999999999998

> <JCHEM_REFRACTIVITY>
139.02119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoposide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4695

> <NAME>
Etoposide

> <CAS>
33419-42-0

> <SYNONYMS>
(-)-Etoposide; 4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside); 4-Demethylepipodophyllotoxin beta-D-ethylideneglucoside; 9-((4,6-O-Ethylidine-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,4-dimethyloxyphenyl)furo(3',4'':6,7)naptho-(2,3-D)-1,3-dioxol-6(5ah)-one; EPE; EPEG; Epipodophyllotoxin; Eposin; Etopofos; Etopophos; Etoposid; Etoposido; Etoposidum; Lastet; Nexvep; Toposar; trans-Etoposide; Vepesid; Vepesid K; Vépéside; VP-16

> <TYPES>
Organic Compound; Ether; Ester; Drug; Antineoplastic Agent, Phytogenic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 25 27  0  0  1  0            999 V2000
    4.3485   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3325   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  2  0  0  0  0
 20 16  2  0  0  0  0
 21  2  1  0  0  0  0
 21 10  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 17 24  1  1  0  0  0
  8 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4696

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)CC(=O)C=C(OC)[C@@]11OC2=C(C1=O)C(OC)=CC(OC)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

> <INCHI_KEY>
InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.247388682662084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.071365983

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.172137458333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
352.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68867051547463

> <JCHEM_PKA_STRONGEST_BASIC>
-4.322861287850263

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
87.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
griseofulvin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4696

> <NAME>
Griseofulvin

> <CAS>
126-07-8

> <SYNONYMS>
(+)-griseofulvin; Amudane; Crivicin; Curling factor; Fulcin; Fulvicin; Grifulvin; Grifulvin V; Gris-PEG; Grisactin; Griseofulvina; Griseofulvine; Griseofulvinum; Grison-250; Grisovin; Grysio; Lamoryl; Likuden; Poncyl; S-Fulvin; Spirofulvin; Sporostatin

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Anti-Bacterial Agent; Antifungal Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4699

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

> <INCHI_KEY>
InChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.13738165723511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
60.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-ol

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.2548059106666668

> <ALOGPS_LOGS>
0.80

> <JCHEM_MASS>
60.095

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.262586277858762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8091447620645766

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.4287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl alcohol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4699

> <NAME>
Isopropyl alcohol

> <CAS>
67-63-0

> <SYNONYMS>
2-Propanol; 2-Propyl alcohol; Alcojel; Alkolave; Avantin; Avantine; Hartosol; Isopropanol; Lavaco; Petrohol; Takineocol

> <TYPES>
Organic Compound; Solvent; Disinfectant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 15 15  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  4  0  0  0
 11  9  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4700

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=NC1CCCCC1)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)

> <INCHI_KEY>
InChIKey=GQYIWUVLTXOXAJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.844066857784476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.093104478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(cyclohexyl-C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.977041097

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
233.695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.43002205394793

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34458003768557466

> <JCHEM_POLAR_SURFACE_AREA>
65.25999999999999

> <JCHEM_REFRACTIVITY>
59.1723

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomustine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4700

> <NAME>
Lomustine

> <CAS>
13010-47-4

> <SYNONYMS>
1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea; 1-(2-Chloroethyl)-3-cyclohexylnitrosourea; Belustine; CCNU; Cecenu; CeeNU; Chloroethylcyclohexylnitrosourea; CINU; Cyclohexyl chloroethyl nitrosourea; Lomustina; Lomustinum; N-(2-Chloroethyl)-n'-cyclohexyl-N-nitrosourea

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 20 20  0  0  1  0            999 V2000
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 12 16  1  1  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 12 20  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4702

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.38369821786241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
304.074533244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanoic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.25219622473316816

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
305.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2884430296765705

> <JCHEM_PKA_STRONGEST_BASIC>
9.512487752295659

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
78.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melphalan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4702

> <NAME>
Melphalan

> <CAS>
148-82-3

> <SYNONYMS>
3-(P-(Bis(2-chloroethyl)amino)phenyl)-L-alanine; 3-P-(Di(2-chloroethyl)amino)-phenyl-L-alanine; 4-(Bis(2-chloroethyl)amino)-L-phenylalanine; Alkeran; L-3-(P-(Bis(2-chloroethyl)amino)phenyl)alanine; L-PAM; L-Phenylalanine mustard; L-Sarcolysine; Melfalano; Melphalanum; p-Bis(beta-chloroethyl)aminophenylalanine; P-Di-(2-chloroethyl)amino-L-phenylalanine; P-L-Sarcolysin; p-N,N-bis(2-chloroethyl)amino-L-phenylalanine; P-N-Bis(2-chloroethyl)amino-L-phenylalanine; Phenylalanine mustard; Phenylalanine nitrogen mustard

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 13 12  0  0  0  0            999 V2000
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4705

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14449071909871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
191.042987025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-2.0884216896573196

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
191.1388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.681643741218178

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7801441046489863

> <JCHEM_PKA_STRONGEST_BASIC>
5.580483974493386

> <JCHEM_POLAR_SURFACE_AREA>
115.14

> <JCHEM_REFRACTIVITY>
38.2419

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4705

> <NAME>
Nitrilotriacetic Acid

> <CAS>
139-13-9

> <TYPES>
Organic Compound; Amine; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 13 13  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  4  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4707

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=CC=C(C=C1)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <INCHI_KEY>
InChIKey=CPJSUEIXXCENMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.831758622694196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethoxyphenyl)ethanimidic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.1375495426666666

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.648749549278117

> <JCHEM_PKA_STRONGEST_BASIC>
1.4971079953793038

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
52.88790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viden

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4707

> <NAME>
Phenacetin

> <CAS>
62-44-2

> <SYNONYMS>
Acetophenetidin; Acetophenetidine; Acetophenetin; Acetphenetidin; Achrocidin; Codempiral; Commotional; Contradol; Contradouleur

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Analgesic, Non-Narcotic; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 24 27  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    3.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    3.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    4.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    5.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  2  0  0  0  0
 18  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 19  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4708

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

> <INCHI_KEY>
InChIKey=KJFMBFZCATUALV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.64795406298797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
318.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.353301456333334

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
318.3228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.759493314012811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157433300427105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959855476912179

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.0373

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenolphthalein

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4708

> <NAME>
Phenolphthalein

> <CAS>
77-09-8

> <SYNONYMS>
3,3-Bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone; 3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one; 3,3-Bis(4-hydroxyphenyl)phthalide; 3,3-Bis(p-hydroxyphenyl)phthalide; Agoral; Alophen; Alpha-di(p-hydroxyphenyl)phthalide; Chocolax; Colax; Correctol; Dihydroxyphthalophenone; Doxan; Doxidan; Espotabs; Euchessina; Evac-q-kit; Evac-q-kwik; Evac-q-tabs; Evac-u-gen; Evac-v-lax; Ex-lax; Feen-a-mint gum; Feen-a-mint laxative mints; Femilax; Fenolftalein; Fenolftaleina; Koprol; Lax-pills; Laxcaps; Laxin; Laxogen; LILO; Medilax; Phenolax; Phenolphtaleine; Phenolphthaleinum; Phenophthalein; Phillips gelcaps; Phthalimetten; Phthalin; Prulet; Purga; Purgen; Purgophen; Spulmako-lax; Trilax

> <TYPES>
Organic Compound; Indicator and Reagent; Ether; Ester; Drug; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09101422062D          

 16 16  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4711

> <DATABASE_NAME>
t3db

> <SMILES>
CNNCC1=CC=C(C=C1)C(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

> <INCHI_KEY>
InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.811463599131322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
221.152812245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-methylhydrazin-1-yl)methyl]-N-(propan-2-yl)benzamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9857342426666669

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
221.2988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.032635956326683

> <JCHEM_PKA_STRONGEST_BASIC>
5.5992921278483765

> <JCHEM_POLAR_SURFACE_AREA>
53.16

> <JCHEM_REFRACTIVITY>
86.9783

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procarbazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4711

> <NAME>
Procarbazine

> <CAS>
671-16-9

> <SYNONYMS>
1-Methyl-2-(P-(isopropylcarbamoyl)benzyl)hydrazine; 2-(P-Isopropylcarbamoylbenzyl)-1-methylhydrazine; 4-((2-Methylhydrazino)methyl)-N-isopropylbenzamide; Ibenzmethyzin; Ibenzmethyzine; IBZ; Indicarb; Matulane; MBH; MIH; N-(1-Methylethyl)-4-((2-methylhydrazino)methyl)benzamide; N-4-Isopropylcarbamoylbenzyl-n'-methylhydrazine; N-Isopropyl-4-[(2-methylhydrazino)methyl]benzamide; N-Isopropyl-alpha-(2-methylhydrazino)-P-toluamide; N-Isopropyl-P-(2-methylhydrazinomethyl)-benzamide; Natulan; P-(2-Methylhydrazinomethyl)-N-isopropylbenzamide; PCX; Procarbazin; Procarbazina; Procarbazinum

> <TYPES>
Organic Compound; Amine; Hydrazine; Amide; Ester; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422062D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4712

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1=CC(O)=NC(S)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)

> <INCHI_KEY>
InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.927262011772584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
170.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-propyl-2-sulfanylpyrimidin-4-ol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.3890955469999997

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
170.232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.02537032505731

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.169616421222667

> <JCHEM_PKA_STRONGEST_BASIC>
0.20681755466892637

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
46.7919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylthiouracil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4712

> <NAME>
Propylthiouracil

> <CAS>
51-52-5

> <SYNONYMS>
2,3-dihydro-6-Propyl-2-thioxo-4(1H)-pyrimidinone; 2-Mercapto-6-propyl-4-pyrimidone; 2-Mercapto-6-propylpyrimid-4-one; 2-Thio-4-oxo-6-propyl-1,3-pyrimidine; 2-Thio-6-propyl-1,3-pyrimidin-4-one; 4-Propyl-2-thiouracil; 6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione; 6-Propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one; 6-Propylthiouracil; 6-Thio-4-propyluracil; Antiroid; Procasil; Propacil; Propil; Propilracil; Propilthiouracil; Propiltiouracilo; Propycil; Propyl-Thiorist; Propyl-Thiorit; Propyl-Thyracil; Propylthiorit; Propylthiouracile; Propylthiouracilum; Propythiouracil; Proracyl; Prothiucil; Prothiurone; Prothuril; Prothycil; Prothyran; Protiural; PTU; Thiuragyl; Thyrosan; Tiotil; Tirostat; Uracil

> <TYPES>
Organic Compound; Amide; Ester; Drug; Antimetabolite; Metabolite; Synthetic Compound; Antithyroid Agent

$$$$

  Mrv0541 09101422062D          

 11 13  0  0  0  0            999 V2000
   -1.9520    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.1901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4716

> <DATABASE_NAME>
t3db

> <SMILES>
S=P(N1CC1)(N1CC1)N1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2

> <INCHI_KEY>
InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.28075723790495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
189.048954601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(aziridin-1-yl)-λ⁵-phosphanethione

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.0273805153333337

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
189.218

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29921290491100205

> <JCHEM_POLAR_SURFACE_AREA>
9.26

> <JCHEM_REFRACTIVITY>
50.7222

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophosphamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4716

> <NAME>
Thiotepa

> <CAS>
52-24-4

> <SYNONYMS>
Thioplex

> <TYPES>
Organic Compound; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422062D          

 15 15  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4718

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC=C(N(CCCl)CCCl)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)

> <INCHI_KEY>
InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.16705879256304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
251.022832025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[bis(2-chloroethyl)amino]pyrimidine-2,4-diol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.1528719113333334

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
252.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.404220179138399

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.737621678470571

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9914376060884197

> <JCHEM_POLAR_SURFACE_AREA>
69.48

> <JCHEM_REFRACTIVITY>
60.05879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nordopan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4718

> <NAME>
Uracil mustard

> <CAS>
66-75-1

> <SYNONYMS>
5-(Di-2-chloroethyl)aminouracil; 5-Aminouracil mustard; 5-N,N-Bis(2-chloroethyl)aminouracil; 5-[Bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione; 5-[Di(beta-chloroethyl)amino]uracil; Aminouracil mustard; Uracil nitrogen mustard

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422062D          

 22 23  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.9402    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
  6 13  1  1  0  0  0
 14 11  2  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
  8 15  1  6  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  1  0  0  0
  8 22  1  1  0  0  0
M  CHG  2  11  -1  14   1
M  END
> <DATABASE_ID>
T3D4720

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@]([H])(C[C@]1([H])N=[N+]=[N-])N1C=C(C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.73554827150636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.06879164600000051

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
267.2413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.627271548468254

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.361601609173175

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9769296364225504

> <JCHEM_POLAR_SURFACE_AREA>
111.79

> <JCHEM_REFRACTIVITY>
62.0262

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zidovudine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4720

> <NAME>
Zidovudine

> <CAS>
30516-87-1

> <SYNONYMS>
Azidothymidine; AZT; Retrovir; ZDV; Zidovudin; Zidovudinum

> <TYPES>
Organic Compound; Ether; Amide; Drug; Antimetabolite; Metabolite; Anti-HIV Agent; Synthetic Compound; Reverse Transcriptase Inhibitor

$$$$

  Mrv0541 09231415512D          

  3  3  0  0  0  0            999 V2000
    0.2382    0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4725

> <DATABASE_NAME>
t3db

> <SMILES>
O1OO1

> <INCHI_IDENTIFIER>
InChI=1S/O3/c1-2-3-1

> <INCHI_KEY>
InChIKey=XQOAKYYZMDCSIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.2241165317122547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
47.984743866

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trioxirane

> <JCHEM_LOGP>
0.453308789

> <JCHEM_MASS>
47.9982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.222878745280338

> <JCHEM_POLAR_SURFACE_AREA>
34.29

> <JCHEM_REFRACTIVITY>
4.0506

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cyclic ozone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4725

> <NAME>
Ozone

> <CAS>
10028-15-6

> <SYNONYMS>
Oxygen, mol (O3); OZON; Ozone heavy work; Ozone heavy, moderate, or light workloads (<2 hours); Ozone light work; Ozone moderate work; Ozone, 11CI; Ozono; Triatomic oxygen; Trioxid-2-en-2-ium-1-ide; Trioxygen; Trioxygene

> <TYPES>
Inorganic Compound; Food Toxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401132D          

 32 35  0  0  1  0            999 V2000
    1.5767   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5251    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    3.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2079    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    3.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14  1  1  1  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22  4  1  6  0  0  0
 22  9  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  6  0  0  0
 23 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  6  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  2  0  0  0  0
 27 17  2  0  0  0  0
 28 16  1  0  0  0  0
 24 28  1  1  0  0  0
 14 29  1  6  0  0  0
 18 30  1  6  0  0  0
 19 31  1  1  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4730

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@]([H])(C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=PSGAAPLEWMOORI-PEINSRQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.02910048856545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.245709576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.1293237843333355

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
386.5244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.537071747913437

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.821218245286996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904302756399779

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
107.80539999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
provera

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4730

> <NAME>
Medroxyprogesterone Acetate

> <CAS>
71-58-9

> <SYNONYMS>
(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione; 17-Acetoxy-6alpha-methylprogesterone; 17-Acetoxy-6α-methylprogesterone; 17alpha-Hydroxy-6alpha-methylprogesterone acetate; 17α-hydroxy-6α-methylprogesterone acetate; 6-alpha-Methyl-17-alpha-acetoxyprogesterone; 6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate; 6alpha-Methyl-17-acetoxy progesterone; 6alpha-Methyl-17alpha-hydroxyprogesterone acetate; 6alpha-Methyl-4-pregnene-3,20-dion-17alpha-ol acetate; 6α-Methyl-17-acetoxy progesterone; 6α-Methyl-17α-hydroxyprogesterone acetate; Depo-provera; Depo-subq provera 104; Makena; Medroxyacetate progesterone; Medroxyprogesterone 17-acetate; Medroxyprogesterone acetate; Medroxyprogesterone acetic acid; Methylacetoxyprogesterone; Metigestrona; MPA; Provera

> <TYPES>
Organic Compound; Ether; Ester; Drug; Antineoplastic Agent, Hormonal; Synthetic Compound; Contraceptive Agent; Contraceptive Agent, Female; Contraceptive Agent, Male

$$$$

  Mrv0541 09111401132D          

 72 75  0  0  1  0            999 V2000
    2.0543   -2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2376   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620   -0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2783    1.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0925    0.3050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4182    1.8274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3806   -0.5406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5226    1.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8399    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.2148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2684    0.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7068    1.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4213    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7298    0.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    2.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    0.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -0.8648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0715   -0.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3399   -2.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6865    0.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113   -2.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    1.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8394    0.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
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 25  2  1  0  0  0  0
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 26 60  1  1  0  0  0
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 37 69  1  1  0  0  0
 38 70  1  6  0  0  0
 39 71  1  1  0  0  0
 40 72  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4732

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@]([H])(C[C@@]2([H])C)OC)[C@]([H])(C[C@@]([H])(C)CC(C)=C([H])[C@@]([H])(CC=C)C(=O)C[C@]([H])(O)[C@@]1([H])C)OC)[C@]1([H])CC[C@@]([H])(O)[C@@]([H])(C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

> <INCHI_KEY>
InChIKey=QJJXYPPXXYFBGM-LJIGMGMYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.47528071937559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
803.481976677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H69NO12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
5.594120193333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
804.0182

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.071408376193439

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955600393207165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937095707399786

> <JCHEM_POLAR_SURFACE_AREA>
178.35999999999993

> <JCHEM_REFRACTIVITY>
215.62030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4732

> <NAME>
Tacrolimus

> <CAS>
104987-11-3

> <SYNONYMS>
(-)-FK 506; 8-DEETHYL-8-[but-3-enyl]-ascomycin; Advagraf; FK 506; FK506; Hecoria; Prograf; Protopic; Tacrolimus anhydrous

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Synthetic Compound

$$$$

  Mrv0541 09111401132D          

 35 37  0  0  1  0            999 V2000
    2.7622    4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    8.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    7.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023    7.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133    7.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    7.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    6.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    5.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    4.6934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1124    7.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    6.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7032    5.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3530    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732    4.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    5.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728    5.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    5.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    3.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    4.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    4.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    5.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    5.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    4.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 17  2  1  6  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  1  0  0  0  0
 22 24  1  1  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 21 26  1  1  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32  3  1  0  0  0  0
 32 25  1  0  0  0  0
 17 33  1  1  0  0  0
 21 34  1  1  0  0  0
 22 35  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4733

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(=O)OCC)C(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=JSDRRTOADPPCHY-HSQYWUDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.334826432006004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
438.21547208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H30N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.9639355816656765

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
438.5161

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7003551795478486

> <JCHEM_PKA_STRONGEST_BASIC>
5.201801337720269

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
119.95579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinapril

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4733

> <NAME>
Quinapril

> <CAS>
85441-61-8

> <SYNONYMS>
Accupril; Accuprin; Accupro; Acequin; Acuitel; Korec; Quinaprilum; Quinazil

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Antihypertensive Agent; Synthetic Compound; Angiotensin-Converting Enzyme Inhibitor

$$$$

  Mrv0541 09111401132D          

 30 31  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 23  2  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4734

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2

> <INCHI_KEY>
InChIKey=GIIZNNXWQWCKIB-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.48618796061504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
415.272258677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H37NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.6146962067229897

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
415.5656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.18049423738092

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116023889198962

> <JCHEM_PKA_STRONGEST_BASIC>
9.404292511622396

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
122.39039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salmeterol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4734

> <NAME>
Salmeterol

> <CAS>
89365-50-4

> <SYNONYMS>
Aeromax Diskus; Arial; GR-33343-X; GR-33343X; Salmaterol; Salmetedur; Salmeterolum; Serevent; Serevent diskus

> <TYPES>
Organic Compound; Amine; Ether; Drug; Sympathomimetic; Bronchodilator Agent; Synthetic Compound; Adrenergic beta-2 Receptor Agonist

$$$$

  Mrv0541 09111401142D          

 17 17  0  0  0  0            999 V2000
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4735

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

> <INCHI_KEY>
InChIKey=NDAUXUAQIAJITI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.47141061864375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
239.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3444161509994905

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
239.3107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17970015088174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207071

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salbutamol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4735

> <NAME>
Salbutamol

> <CAS>
18559-94-9

> <SYNONYMS>
AccuNeb; Aerolin; Airomir; Albuterol; Asmol; Asthalin; Asthavent; Levalbuterol; ProAir; PROAIRHFA; Proventil; Salamol; Ventilan; Ventolin; Ventoline; VENTOLINHFA; Ventorlin; VoSpire; Xopenex

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Tocolytic Agent; Bronchodilator Agent; Synthetic Compound; Adrenergic beta-2 Receptor Agonist

$$$$

  Mrv0541 09111401142D          

 28 30  0  0  1  0            999 V2000
   -0.7846    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    5.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    4.9402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    1.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  2  2  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
  9 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
 22  1  1  0  0  0  0
 23  3  1  0  0  0  0
 23  9  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  1  0  0  0  0
  3 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 27  1  6  0  0  0
  9 28  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4736

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=C(F)N=C23)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

> <INCHI_KEY>
InChIKey=GIUYCYHIANZCFB-FJFJXFQQSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.911039027523124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
365.053662512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13FN5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-1.95006558724491

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
365.2117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250524356054597

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.340620277516237

> <JCHEM_PKA_STRONGEST_BASIC>
0.5944038542845176

> <JCHEM_POLAR_SURFACE_AREA>
186.06999999999996

> <JCHEM_REFRACTIVITY>
74.93209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludarabine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4736

> <NAME>
Fludarabine

> <CAS>
75607-67-9

> <SYNONYMS>
2-Fluoro-ara AMP; 2-Fluoroadenine arabinoside 5'-monophosphate; 2F-Ara-AMP; 9-beta-Arabinofuranosyl-2-fluoroadenine-5'-phosphate; 9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate); 9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-monophosphate; FAMP; Fludara; Fludarabine 5'-monophosphate; Fludarabine monophosphate; Fludarabine phosphate; Fludura

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antineoplastic Agent; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 31 33  0  0  0  0            999 V2000
    5.7267    8.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    9.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    7.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    9.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    6.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3587    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    6.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    6.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    4.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    6.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    6.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    4.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325    5.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    4.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    6.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    6.2064    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    7.6353    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    8.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    4.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    7.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 12  2  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 29 24  2  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4737

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
57.36002221359196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
645.023680639

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H29I2NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}diethylamine

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
7.635421424666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
645.3116

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.466812373081995

> <JCHEM_POLAR_SURFACE_AREA>
42.68000000000001

> <JCHEM_REFRACTIVITY>
145.0548

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiodarone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4737

> <NAME>
Amiodarone

> <CAS>
1951-25-3

> <SYNONYMS>
2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran; 2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone; 2-N-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran; Amio-Aqueous IV; Amiodarona; Amiodaronum; Aratac; Arycor; Atlansil; Cordarone; Nexterone; Pacerone; Tachyra

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Enzyme Inhibitor; Anti-Arrhythmia Agent; Vasodilator Agent; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0406

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)14/h1-7H

> <INCHI_KEY>
InChIKey=YKKYCYQDUUXNLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.303748063237606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-1-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',4-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0406

> <NAME>
2,2',4-Trichlorobiphenyl

> <CAS>
37680-66-3

> <SYNONYMS>
2,2',4-PCB; 2,2',4-Trichloro-1,1'-biphenyl; 4-Trichlorobiphenyl; PCB 17

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 26 28  0  0  0  0            999 V2000
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21  9  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  2  0  0  0  0
 26  2  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4738

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)

> <INCHI_KEY>
InChIKey=PJWPNDMDCLXCOM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8844132060947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
352.21507815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.492219194666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
352.4699

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03558827235533

> <JCHEM_PKA_STRONGEST_BASIC>
9.484383277660134

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
107.76559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
encainide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4738

> <NAME>
Encainide

> <CAS>
66778-36-7

> <SYNONYMS>
(+-)-2'-[2-(1-Methyl-2-piperidyl)ethyl]-P-anisanilide; (+-)-4-Methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide; 4-Methoxy-2'-[2-(1-methyl-2-piperidyl)ethyl]benzanilide; 4-Methoxy-N-{2-[2-(1-methyl-piperidin-2-yl)-ethyl]-phenyl}-benzamide; Encainida; Encainidum; Enkaid

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Anti-Arrhythmia Agent; Synthetic Compound; Sodium Channel Blocker; Voltage-Gated Sodium Channel Blocker

$$$$

  Mrv0541 09111401142D          

 23 24  0  0  1  0            999 V2000
   -4.0000    4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    3.9238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    3.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    4.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    3.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    3.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    3.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  6  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
  6 16  1  6  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  6  0  0  0
  9 23  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4739

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)[C@@]1([H])C(=O)N2C(C(O)=O)=C(C[C@]12[H])SCCNC=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1

> <INCHI_KEY>
InChIKey=ZSKVGTPCRGIANV-ZXFLCMHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.808724248340276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
299.093976737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-3.7971773369059063

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
299.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.000964044735742

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.933608771492037

> <JCHEM_PKA_STRONGEST_BASIC>
11.799069650789127

> <JCHEM_POLAR_SURFACE_AREA>
113.72000000000001

> <JCHEM_REFRACTIVITY>
86.13619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imipenemum

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4739

> <NAME>
Imipenem

> <CAS>
74431-23-5

> <SYNONYMS>
(5R,6S)-3-((2-(Formimidoylamino)ethyl)thio)-6-((R)-1-hydroxyethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid; (5R,6S)-3-(2-Formimidoylamino-ethylsulfanyl)-6-((R)-1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid; (5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure; Imipemide; Imipenem anhydrous; Imipenem, n-formimidoyl thienamycin; Imipenemum; IMP; N-Formimidoyl thienamycin; N-formimidoylthienamycin; Tienamycin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Anti-Bacterial Agent; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 32 34  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23  8  2  0  0  0  0
 23 16  1  0  0  0  0
 24 11  2  0  0  0  0
 24 14  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  2  0  0  0  0
 27 19  1  0  0  0  0
 28 13  2  0  0  0  0
 29 13  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4741

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C2N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=NC2=NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

> <INCHI_KEY>
InChIKey=TVZGACDUOSZQKY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.169432103760826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
440.15566579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-3.039383321679541

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
440.4127

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.159786194261452

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3548223242850046

> <JCHEM_PKA_STRONGEST_BASIC>
7.883900701421749

> <JCHEM_POLAR_SURFACE_AREA>
214.70999999999998

> <JCHEM_REFRACTIVITY>
133.33920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminopterine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4741

> <NAME>
Aminopterin

> <CAS>
54-62-6

> <SYNONYMS>
4'-Amino-folsaeure; 4-Amino-4-deoxypteroylglutamate; 4-Amino-PGA; 4-Aminofolate; 4-Aminofolic acid; 4-Aminopteroylglutamate; 4-Aminopteroylglutamic acid; A-ninopterin; Aminopteridine; Aminopterine; APGA; L-N-[p-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]-Glutamic acid; Minopterin; N-(4-{[(2,4-Diamino-6-pteridinyl)methyl]amino}benzoyl)glutamic acid; Pteramina

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Food Toxin; Folic Acid Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 19 18  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4742

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=URLJMZWTXZTZRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.758241979570485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.186480138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H30O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(tetradecyloxy)sulfonic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
5.305994364

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
294.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
78.13669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
STDS

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4742

> <NAME>
Sodium Tetradecyl Sulfate

> <CAS>
1191-50-0

> <SYNONYMS>
Fibro-Vein; Monotetradecylsulfate sodium salt; Monotetradecylsulphate sodium salt; S.T.D.; Sodium myristyl sulfate; Sodium myristyl sulphate; Sodium tetradecyl sulfate; Sodium tetradecyl sulfic acid; Sodium tetradecyl sulphate; Sodium tetradecyl sulphic acid; Sotradecol; STS; Tetradecyl hydrogen sulfate; Tetradecyl hydrogen sulphate; Tetradecyl sodium sulfate; Tetradecyl sodium sulphate; Tetradecyl sulfate; Tetradecyl sulfuric acid; Tetradecyl sulphate

> <TYPES>
Organic Compound; Ester; Drug; Metabolite; Synthetic Compound; Sclerosing Solution; Surface-Active Agent

$$$$

  Mrv0541 09111401142D          

 25 28  0  0  0  0            999 V2000
   -0.0583    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  6  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4743

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC[C@](O)(C#C)[C@]1(C)CC[C@@]1([H])C3=CC=C(O)C=C3CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/s2

> <INCHI_KEY>
InChIKey=BFPYWIDHMRZLRN-RHKZOZTBNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42029250272546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,11R,14S,15R)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.897353088000001

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
296.4034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327053739938252

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751718564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.37449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11R,14S,15R)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4743

> <NAME>
Ethinyl Estradiol

> <CAS>
57-63-6

> <SYNONYMS>
17 alpha-Ethinylestradiol; 17 alpha-Ethynylestradiol; 17 alpha-Ethynyloestradiol; 17-Ethinyl-3,17-estradiol; 17-Ethinyl-3,17-oestradiol; 17-Ethinylestradiol; 17-Ethynylestradiol; 17-Ethynylestradiol ram; 17-Ethynyloestradiol; 17a-Ethinyl-17b-estradiol; 17a-Ethinylestradiol; 17a-Ethynyl-17b-oestradiol; 17a-Ethynylestradiol-l7b; 17a-Ethynyloestradiol; 17a-Ethynyloestradiol-17b; 17alpha-Ethinyl estradiol; 17α-ethynylestradiol; Alora; Amenoron; Anovlar; Chee-O-Gen; Chee-O-Genf; Diognat-E; Diogyn E; Diogyn-E; Dyloform; Ertonyl; Esclim; Esteed; Estigyn; Estinyl; Eston-E; Estoral; Estoral {[Orion]}; Estorals; Estring; Estrogen; Ethidol; Ethinoral; Ethinyl estradiol; Ethinyl-Oestranol; Ethinylestradiol; Ethinylestradiolum; Ethinylestriol; Ethinyloestradiol; Ethynyl estradiol; Ethynylestradiol; Ethynyloestradiol; Eticyclin; Eticyclol; Eticylol; Etinestrol; Etinestryl; Etinilestradiol; Etinoestryl; Etistradiol; Etivex; Feminone; Fempatch; Follicoral; Ginestrene; Gynodiol; Gynolett; Inestra; Innofem; Kolpolyn; Linoral; Lynoral; Menolyn; Menostar; Neo-Estrone; Nogest-S; Novestrol; Oradiol; Orestralyn; Orestrayln; Ovex; Palonyl; Perovex; Primogyn; Primogyn C; Primogyn M; Progynon C; Progynon M; Spanestrin; Thiuram E; Thiuranide; Vagifem; Ylestrol

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Estrogen; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 20 21  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4744

> <DATABASE_NAME>
t3db

> <SMILES>
CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

> <INCHI_KEY>
InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.664829345402794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.193882748

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
268.3502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.731491526289267

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12919852418957

> <JCHEM_PKA_STRONGEST_BASIC>
-5.956792337140983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.2406

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estrogen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4744

> <NAME>
Diethylstilbestrol

> <CAS>
56-53-1

> <SYNONYMS>
(E)-3,4-bis(4-hydroxyphenyl)-3-hexene; (e)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol; 4,4'-Dihydroxy-alpha,beta-diethylstilbene; 4,4'-dihydroxy-α,β-diethylstilbene; alpha,Alpha'-diethyl-(e)-4,4'-stilbenediol; DES; Diethylstilbesterol; Diethylstilbestrol BP; Diethylstilbestrolum; Diethylstilboesterol; Dietilestilbestrol; Distilbene; Percutatrine oestrogenique iscovesco; Rcra waste number U089; Stilbestrol; Stilbetin; Stilboestrol; trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol; trans-Diethylstilbesterol; trans-Diethylstilbestrol; trans-Diethylstilboesterol; α,α'-diethyl-(E)-4,4'-stilbenediol

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Synthetic Compound; Carcinogen; Estrogen, Non-Steroidal

$$$$

  Mrv0541 09111401142D          

 23 26  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 17  2  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4746

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.275347955643586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.309029034000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
270.3661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957534565528498

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32695754200012

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448299376893847

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.08239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estrone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4746

> <NAME>
Estrone

> <CAS>
53-16-7

> <SYNONYMS>
(+)-Estrone; 1,3,5(10)-Estratrien-3-ol-17-one; 3-Hydroxy-1,3,5(10)-estratrien-17-one; 3-Hydroxy-17-keto-estra-1,3,5-triene; 3-Hydroxyestra-1,3,5(10)-trien-17-one; 3-Hydroxyestra-1,3,5(10)-triene-17-one; 3-Hydroxyoestra-1,3,5(10)-trien-17-one; D1,3,5(10)-Estratrien-3-ol-17-one; Estrona; Estronum; follicular hormone; Folliculin; Oestrone

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Estrogen; Animal Toxin; Natural Compound; Anti-Menopausal Agent

$$$$

  Mrv0541 09111401142D          

 34 38  0  0  0  0            999 V2000
    6.8213    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    4.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653    2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9106    0.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5065    0.8870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0855    1.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6645    1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2449   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    1.7074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3316    0.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4003    1.8784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8253   -1.4241    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    3.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    2.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198    0.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    0.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    0.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 20 10  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  1  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  1  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  1  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  2  0  0  0  0
 27 13  2  0  0  0  0
 28 21  2  0  0  0  0
 29 13  1  0  0  0  0
 24 29  1  6  0  0  0
 14 30  1  1  0  0  0
 15 31  1  1  0  0  0
 16 32  1  6  0  0  0
 17 33  1  6  0  0  0
 18 34  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4747

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@]1([H])[C@@]1(C)C(=CC2=O)C(Cl)=C[C@@]2([H])[C@]3([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/s2

> <INCHI_KEY>
InChIKey=UWFYSQMTEOIJJG-HEULQOMWNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.6427102032813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.175437123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29ClO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxopentacyclo[9.7.0.0²,⁸.0³,⁵.0¹²,¹⁶]octadeca-7,9-dien-15-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6388569373333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
416.938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.829681246045016

> <JCHEM_PKA_STRONGEST_BASIC>
-5.60002622848816

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
111.80949999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyproterone acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4747

> <NAME>
Cyproterone acetate

> <CAS>
427-51-0

> <SYNONYMS>
Androcur; Cyprostat; Cyproterone 17-O-acetate; Cyproterone acetic acid

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0407

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H

> <INCHI_KEY>
InChIKey=DCMURXAZTZQAFB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.213188386633323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dichloro-2-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0407

> <NAME>
2,2',5-Trichlorobiphenyl

> <CAS>
37680-65-2

> <SYNONYMS>
2'-Trichloro-biphenyl; 2,2',5'-Trichlorobiphenyl; 2,2',5-PCB; 2,2',5-Trichloro-1,1'-biphenyl; 2,5,2'-Trichlorobiphenyl; PCB 18

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 25 28  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 20 22  1  6  0  0  0
 15 23  1  6  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4748

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

> <INCHI_KEY>
InChIKey=GCKMFJBGXUYNAG-HLXURNFRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.862398003454075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.6459999660000006

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
302.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08673818044445

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280694266992777

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.06799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyltestosterone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4748

> <NAME>
Methyltestosterone

> <CAS>
58-18-4

> <SYNONYMS>
17(alpha)-Methyl-delta(4)-androsten-17(beta)-ol-3-one; 17-beta-Hydroxy-17-methylandrost-4-en-3-one; 17-Methyltestosterone; 17alpha-Methyl-3-oxo-4-androsten-17beta-ol; 17alpha-Methyl-delta(4)-androsten-17beta-ol-3-one; 17alpha-methyl-delta-androsten-17beta-ol-3-one; 17alpha-methyltestosterone; 17beta-Hydroxy-17-methylandrost-4-en-3-one; 17α-methyl-Δ4-androsten-17β-ol-3-one; 17α-methyltestosterone; 4-Androstene-17alpha-methyl-17beta-ol-3-one; Android; Methitest; Methyltestosteronum; Metiltestosterona; NSC-9701; Testred; Virilon

> <TYPES>
Organic Compound; Ester; Drug; Anabolic Agent; Hormone Replacement Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 27 30  0  0  1  0            999 V2000
    2.4936    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  6  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  1  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 21 23  1  6  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
 18 26  1  6  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4749

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7449562072331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6617966023333337

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
312.4458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27817248474075

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.909290746374914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.526003464744241

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.02549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plan b

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4749

> <NAME>
Levonorgestrel

> <CAS>
797-63-7

> <SYNONYMS>
(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one; (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy- 1,2,6,7,8,9,10,11,12,13,14,15,16, 17- tetradecahydrocyclopenta[a] phenanthren-3-one; 13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one; 13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one; 13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one; 17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one; 17-alpha-Ethynyl-13-ethyl-19-nortestosterone; 17-Ethynyl-18-methyl-19-nortestosterone; 17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol; 17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one; 17alpha-Ethynyl-18-homo-19-nortestosterone; 18-Methyl-17-alpha-ethynyl-19-nortestosterone; 18-Methylnorethisterone; D(-)-Norgestrel; Jadelle; Levonelle; Levonorgestrelum; Levonova; Medonor; Microlut; Microluton; Microval; Mirena; Neogest; Next Choice; Norgeston; NorLevo; Norplant; Plan b; Postinor; Skyla

> <TYPES>
Organic Compound; Ester; Drug; Metabolite; Contraceptive, Oral, Synthetic; Synthetic Compound; Contraceptive Agent; Contraceptive Agent, Female

$$$$

  Mrv0541 09111401142D          

 14 13  0  0  0  0            999 V2000
    5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4750

> <DATABASE_NAME>
t3db

> <SMILES>
CS(=O)(=O)OCCCCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.48837206964192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
246.02317956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methanesulfonyloxy)butyl methanesulfonate

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.7590282259999991

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
246.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
49.5686

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
busulfan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4750

> <NAME>
Busulfan

> <CAS>
55-98-1

> <SYNONYMS>
1,4-Bis(methanesulfonoxy)butane; 1,4-Butanediol dimethanesulfonate; 1,4-Dimesyloxybutane; 1,4-Dimethanesulfonoxybutane; Bisulfex; Busilvex; Busulfano; Busulfanum; Busulfex; Busulphan; Busulphane; Butanedioldimethanesulfonate; Buzulfan; Leucosulfan; Mablin; Mielucin; Misulban; Mitostan; Myeloleukon; Myleran; Sulfabutin; Sulphabutin; Tetramethylene bis(methanesulfonate); Tetramethylene Dimethane Sulfonate; Tetramethylenester Kyseliny Methansulfonove

> <TYPES>
Organic Compound; Drug; Immunosuppressive Agent; Alkylating Agent; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound; Myeloablative Agonist

$$$$

  Mrv0541 09111401142D          

 15 15  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4752

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=N/NC(O)=N)C1=CC=C(O1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+

> <INCHI_KEY>
InChIKey=IAIWVQXQOWNYOU-FPYGCLRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.055154990890937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
198.0389047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]carbamimidic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.8383856655685703

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
198.1362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.728092983997915

> <JCHEM_PKA_STRONGEST_BASIC>
14.406195673355827

> <JCHEM_POLAR_SURFACE_AREA>
127.42999999999999

> <JCHEM_REFRACTIVITY>
66.7621

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acutol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4752

> <NAME>
Nitrofural

> <CAS>
59-87-0

> <SYNONYMS>
5-Nitro-2-furaldehyde semicarbazone; Furacilin; Furacin; Furaderm; NFZ; Nitrofurazan; Nitrofurazone

> <TYPES>
Organic Compound; Amine; Drug; Anti-Infective Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 33 37  0  0  1  0            999 V2000
    4.5364    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7308    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    4.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    3.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    3.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336    2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    3.6975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5295    2.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8103    2.2715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5373    4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    2.9580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5418    3.7505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0719    3.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2776    3.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7255    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    3.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    5.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    1.5320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    3.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    2.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    2.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  1  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20  7  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  6  0  0  0
 22  8  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  3  1  6  0  0  0
 23  9  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  2  0  0  0  0
 26 16  2  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 24 28  1  6  0  0  0
 29 14  1  0  0  0  0
 19 29  1  1  0  0  0
 17 30  1  1  0  0  0
 18 31  1  1  0  0  0
 19 32  1  6  0  0  0
 21 33  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4753

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14834687230999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.202130202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-6'-ene-5,5'-dione

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.6367545773333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
416.573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.00608572652376

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881649136089588

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
113.50429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spironolactone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4753

> <NAME>
Spironolactone

> <CAS>
52-01-7

> <SYNONYMS>
Aldactone; Espironolactona; Osyrol; Spiresis; Spiretic; Spiroctan; Spironolactonum; Spironolattone; Uractone; Verospiron; Xenalon

> <TYPES>
Organic Compound; Ether; Ester; Drug; Diuretic; Metabolite; Synthetic Compound; Mineralocorticoid Receptor Antagonist

$$$$

  Mrv0541 09111401142D          

 29 32  0  0  1  0            999 V2000
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 20  4  1  0  0  0  0
 21  2  1  6  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  6  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 24 20  2  0  0  0  0
 19 25  1  6  0  0  0
 25 20  1  0  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4754

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48002141389142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
344.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl propanoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
4.507084555000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
344.4877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.086854770611403

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814844779925626

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.20819999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
androgen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4754

> <NAME>
Testosterone Propionate

> <CAS>
57-85-2

> <SYNONYMS>
Testex; Testosterone propionate; Testosterone propionic acid

> <TYPES>
Organic Compound; Ether; Ester; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401152D          

 20 19  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4755

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

> <INCHI_KEY>
InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.628427126441615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.271530396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H36O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanoic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MASS>
284.4772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4755

> <NAME>
Stearic acid

> <CAS>
57-11-4

> <SYNONYMS>
1-Heptadecanecarboxylate; 1-Heptadecanecarboxylic acid; Bonderlube 235; C-Lube 10; Cetylacetic acid; Dermarone; Emersol 153NF; Fatty acids C16-18; Flexichem B; Hystrene; Industrene; Isooctadecanoic acid; Isostearic acid; Lunac; N-Octadecanoate; N-Octadecanoic acid; N-octadecanoic acidd; Octadecanoate; Octadecanoic acid; Octadecansaeure; Octadecoic acid; OLA; Prifac 2918; Prodhygine; Stearate; Stearex Beads; Stearic acid Cherry; Stearinsaeure; Stearophanate; Stearophanic acid

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Animal Toxin; Natural Compound; Pharmaceutic Aid

$$$$

  Mrv0541 09111401152D          

 32 35  0  0  1  0            999 V2000
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  1  1  1  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  1  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  1  0  0  0
 21 19  1  0  0  0  0
 20 22  1  6  0  0  0
 23 10  1  0  0  0  0
 24 12  2  0  0  0  0
 15 25  1  6  0  0  0
 16 26  1  1  0  0  0
 27 17  2  0  0  0  0
 21 28  1  6  0  0  0
 13 29  1  1  0  0  0
 14 30  1  6  0  0  0
 15 31  1  1  0  0  0
 16 32  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4756

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=GFNANZIMVAIWHM-OBYCQNJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.777919736403256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
394.179166801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27FO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.241693246333333

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
394.4339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40199652732899

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751342957737346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3242114589177625

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
99.38279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triamcinolone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4756

> <NAME>
Triamcinolone

> <CAS>
124-94-7

> <SYNONYMS>
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoro-1,4-pregnadiene-3,20-dione; 9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione; 9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione; 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione; 9alpha-Fluoro-16alpha-hydroxyprednisolone; 9α-fluoro-16α-hydroxyprednisolone; AllerNaze; Aristocort; Aristospan; Azmacort; Delphicort; Fluoxiprednisolone; Fluoxyprednisolone; Flutex; Kenacort; Kenalog; KENALOG-10; KENALOG-40; Nasacort; Omcilon-A; Oracort; Oralone; Tiamcinolonum; Tri-Nasal; Triacet; Triacort; Triaderm; Triamcinalone; Triamcinolona; Triamcinolone acetonide; Triamcinolone diacetate; Triamcinolone hexacetonide; Triamcinolonum; Trianex; Tricortone; Triderm; TRIESENCE; Trilone; Tristoject

> <TYPES>
Organic Compound; Organofluoride; Ester; Drug; Anti-Inflammatory Agent; Metabolite; Synthetic Compound; Glucocorticoid

$$$$

  Mrv0541 09111401152D          

 46 49  0  0  1  0            999 V2000
    0.8007    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4991    1.4924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 22 10  1  6  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 11  2  0  0  0  0
 24 21  1  0  0  0  0
 25 12  2  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 22  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30  1  1  1  0  0  0
 30 17  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 32  1  0  0  0  0
 37 32  1  0  0  0  0
 38 24  1  0  0  0  0
 28 39  1  1  0  0  0
 41 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 40  2  0  0  0  0
 22 42  1  1  0  0  0
 26 43  1  6  0  0  0
 27 44  1  6  0  0  0
 28 45  1  6  0  0  0
 46 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4757

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])C3([H])[C@]([H])(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1

> <INCHI_KEY>
InChIKey=VWUXBMIQPBEWFH-LQKBAPIOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.64177288603128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
606.316607085

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H47F5O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.57184088

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
606.771

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377686077764185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.320842869407338

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8840000790382215

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
155.33699999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
faslodex(ici 182,780)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4757

> <NAME>
Fulvestrant

> <CAS>
129453-61-8

> <SYNONYMS>
Faslodex; ICI 182,780

> <TYPES>
Organic Compound; Organofluoride; Drug; Antineoplastic Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Estrogen Antagonist

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0408

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-5-2-1-4-8(9)12-10(14)6-3-7-11(12)15/h1-7H

> <INCHI_KEY>
InChIKey=MVXIJRBBCDLNLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.836670628269708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-2-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',6-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0408

> <NAME>
2,2',6-Trichlorobiphenyl

> <CAS>
38444-73-4

> <SYNONYMS>
2,2',6-PCB; 2,2',6-Trichloro-1,1'-biphenyl; PCB 19

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0037

> <DATABASE_NAME>
t3db

> <SMILES>
C=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

> <INCHI_KEY>
InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.579617832379615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
56.02621475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enal

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.37433104033333325

> <ALOGPS_LOGS>
0.28

> <JCHEM_MASS>
56.0633

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306968103107292

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.366

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrolein

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0037

> <NAME>
Acrolein

> <CAS>
107-02-8

> <SYNONYMS>
2-Propen-1-one; 2-Propenal; 2-Propenaldehyde; Acquinite; Acraldehyde; Acrylaldehyde; Acrylic Aldehyde; Aldehyde, acrylic; Allyl aldehyde; Aqualin; Aqualine; Biocide; CH2=CHCHO; Crolean; Ethylene aldehyde; Magnacide; Magnacide H; Papite; Prop-2-En-1-al; Prop-2-enal; Propenal; Propenaldehyde; Propylene aldehyde; Slimicide; trans-Acrolein Formylethylene

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Pesticide; Aldehyde; Pollutant; Food Toxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401152D          

 22 24  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4758

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

> <INCHI_KEY>
InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.520531414141942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
302.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.156299464

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
302.2357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.848394398897066

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379031589669055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.98964468301513

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.86220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4758

> <NAME>
Quercetin

> <CAS>
117-39-5

> <SYNONYMS>
2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one; 3',4',5,7-Tetrahydroxyflavan-3-ol; 3',4',5,7-Tetrahydroxyflavon-3-ol; 3,3',4',5,7-Pentahydroxyflavone; 3,4',5,5',7-Pentahydroxy-Flavone; 3,5,7,3',4'-Pentahydroxyflavone; 3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on; Flavin meletin; Meletin; Quercetin dihydrate; Quercetol; Quertin; Sophoretin; Xanthaurine

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Antioxidant; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401152D          

 24 25  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 20 13  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 12 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4759

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
44.017430858390924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
650.790038137

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12I3NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
2.798504958851472

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
650.9735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.49112819466963

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3025527340740366

> <JCHEM_PKA_STRONGEST_BASIC>
9.48230448922794

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
113.42550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
liothyronine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4759

> <NAME>
Liothyronine

> <CAS>
6893-02-3

> <SYNONYMS>
3,3',5'-Triiodo-L-thyronine; 3,3',5'-Triiodothyronine; 3,3',5-Triiodo-L-thyronine; 3,3',5-Triiodothyronine; 3,5,3'-Triiodo-L-thyronine; 3,5,3'-Triiodothyronine; 3,5,3'TRIIODOTHYRONINE; 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine; 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylalanine; Cyronine; Cytomel; L-3,3',5-Triiodo-Thyronine; L-3,3',5-Triiodothyronine; L-3,5,3'-Triiodothyronine; L-3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-Alanine; L-Liothyronine; L-T3; L-Triiodothyronine; Liothyronin; Liothyroninum; Liotironina; O-(4-Hydroxy-3-iodophenyl)-3,5-diiodo-L-Tyrosine; T3; Tertroxin; Tresitope; Triiodo-L-thyronine; Triiodothyronine; Triostat

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Hormone Replacement Agent; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401152D          

 96102  0  0  1  0            999 V2000
   11.8104    5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0595    1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7883   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8886    4.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8161    1.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8294    2.6429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8819   -1.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4565    0.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8227   -2.9344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2899    2.9847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9894    3.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2548    1.1641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8952    0.3412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7219   -2.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4214   -1.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0496    2.6418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6515    4.3147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3529    0.3429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8123    1.1706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0598   -2.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6617   -1.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1823    3.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4882    1.5370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0497    2.9688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6616   -1.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2231   -0.1711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5290   -2.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7383    3.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4440    3.9605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6499   -0.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0614    1.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2673   -2.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9730   -1.7453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4826    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3964    0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    1.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316   -0.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -4.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6268    2.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2391    4.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9270    1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4722   -2.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0845   -1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5601    5.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1087    0.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1512   -3.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5899   -0.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6488    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5062    3.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8990    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2051   -1.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625   -2.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3131    3.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812    2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    2.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2238   -0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301   -0.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982   -2.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    4.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7168    1.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    2.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5415   -0.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -0.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5689   -3.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    3.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    3.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866    1.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9945   -0.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3998   -1.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   -1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767    2.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8945    4.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153    0.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621    0.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -3.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9341    3.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5699    0.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198    3.4500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9915   -2.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7772   -2.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5217    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    4.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2657   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    2.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997   -3.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896   -2.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  1  0  0  0
  9  3  1  1  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
 12  6  1  1  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 27 14  1  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
 29 11  1  0  0  0  0
 29 16  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37  1  1  0  0  0  0
 38  2  1  0  0  0  0
 39  3  1  0  0  0  0
 40  4  1  0  0  0  0
 41  5  1  0  0  0  0
 42  6  1  0  0  0  0
 13 43  1  1  0  0  0
 14 44  1  6  0  0  0
 15 45  1  6  0  0  0
 16 46  1  1  0  0  0
 17 47  1  6  0  0  0
 18 48  1  1  0  0  0
 19 49  1  6  0  0  0
 20 50  1  1  0  0  0
 21 51  1  1  0  0  0
 22 52  1  6  0  0  0
 23 53  1  1  0  0  0
 24 54  1  6  0  0  0
 55  7  1  0  0  0  0
 55 31  1  0  0  0  0
 56  9  1  0  0  0  0
 56 32  1  0  0  0  0
 57  8  1  0  0  0  0
 57 33  1  0  0  0  0
 58 11  1  0  0  0  0
 58 34  1  0  0  0  0
 59 10  1  0  0  0  0
 59 35  1  0  0  0  0
 60 12  1  0  0  0  0
 60 36  1  0  0  0  0
 61 25  1  0  0  0  0
 61 32  1  0  0  0  0
 62 26  1  0  0  0  0
 62 31  1  0  0  0  0
 63 27  1  0  0  0  0
 63 34  1  0  0  0  0
 64 28  1  0  0  0  0
 64 33  1  0  0  0  0
 65 29  1  0  0  0  0
 65 36  1  0  0  0  0
 66 30  1  0  0  0  0
 66 35  1  0  0  0  0
  7 67  1  1  0  0  0
  8 68  1  6  0  0  0
  9 69  1  6  0  0  0
 10 70  1  6  0  0  0
 11 71  1  1  0  0  0
 12 72  1  6  0  0  0
 13 73  1  6  0  0  0
 14 74  1  1  0  0  0
 15 75  1  1  0  0  0
 16 76  1  6  0  0  0
 17 77  1  1  0  0  0
 18 78  1  6  0  0  0
 19 79  1  1  0  0  0
 20 80  1  6  0  0  0
 21 81  1  6  0  0  0
 22 82  1  1  0  0  0
 23 83  1  6  0  0  0
 24 84  1  1  0  0  0
 25 85  1  1  0  0  0
 26 86  1  6  0  0  0
 27 87  1  6  0  0  0
 28 88  1  6  0  0  0
 29 89  1  1  0  0  0
 30 90  1  1  0  0  0
 31 91  1  6  0  0  0
 32 92  1  1  0  0  0
 33 93  1  1  0  0  0
 34 94  1  6  0  0  0
 35 95  1  1  0  0  0
 36 96  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4760

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@@]2([H])O[C@]3([H])[C@]([H])(CO)O[C@@]([H])(O[C@]4([H])[C@]([H])(CO)O[C@@]([H])(O[C@]5([H])[C@]([H])(CO)O[C@@]([H])(O[C@]6([H])[C@]([H])(CO)O[C@@]([H])(O[C@]7([H])[C@]([H])(CO)O[C@@]([H])(O[C@@]1([H])[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
InChIKey=HFHDHCJBZVLPGP-KREQUGERSA-N

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.26126868948487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
972.31694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H60O30

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-10.625013874

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
972.8436

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939021319942066

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559622382619425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
474.90000000000026

> <JCHEM_REFRACTIVITY>
194.47980000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5R,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4760

> <NAME>
Alpha-Cyclodextrin (Cyclohexa-Amylose)

> <CAS>
10016-20-3

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09111401152D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4761

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

> <INCHI_KEY>
InChIKey=OCKPCBLVNKHBMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.003521893488596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
134.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylbenzene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.820373200333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
134.2182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.9022

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4761

> <NAME>
Butylbenzene

> <CAS>
104-51-8

> <SYNONYMS>
1-butylbenzene; 1-phenylbutane; n-butylbenzene

> <TYPES>
Organic Compound; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401152D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4762

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)CCO

> <INCHI_IDENTIFIER>
InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=PUPZLCDOIYMWBV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.963175537338191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7321443170000002

> <ALOGPS_LOGS>
0.92

> <JCHEM_MASS>
90.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.16810027525158

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413883421143819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4089176560901633

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.837799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butanediol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4762

> <NAME>
1,3-Butanediol

> <CAS>
107-88-0

> <SYNONYMS>
(+/-)-1,3-Butanediol; (.+/-.)-1,3-Butanediol; (R)-(-)-Butane-1,3-diol; (R)-1,3-Butanediol; (RS)-1,3-Butandiol; (S)-(+)-1,3-Butanediol; (S)-(+)-Butane-1,3-diol; (S)-1,3-Butanediol; 1,3 Butylene glycol; 1,3-Butandiol; 1,3-Butanodiol; 1,3-Butylene glycol; 1,3-Butylenglykol; 1,3-Dihydroxybutane; 1-Methyl-1,3-propanediol; b-Butylene glycol; BD; beta-Butylene glycol; Butane-1,3-diol; Butylene glycol; DL-1,3-butanediol; Methyltrimethylene glycol

> <TYPES>
Organic Compound; Solvent; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401152D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4763

> <DATABASE_NAME>
t3db

> <SMILES>
OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

> <INCHI_KEY>
InChIKey=HPXRVTGHNJAIIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.937555517937202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
100.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2806934630000002

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MASS>
100.1589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.183546936516187

> <JCHEM_PKA_STRONGEST_BASIC>
-1.406316569967819

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.275499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4763

> <NAME>
Cyclohexanol

> <CAS>
108-93-0

> <TYPES>
Organic Compound; Plasticizer; Pesticide; Insecticide; Food Toxin; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401152D          

 10  9  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4766

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
InChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.604921461238373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.172150704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decane

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
4.909412552666667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
142.2817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.8122

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4766

> <NAME>
N-Decane

> <CAS>
124-18-5

> <SYNONYMS>
Decane

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401152D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4767

> <DATABASE_NAME>
t3db

> <SMILES>
ONC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

> <INCHI_KEY>
InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.018631844336004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
76.027277382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxycarbamimidic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.0703378640600003

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
76.0547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.526571908883827

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.505471457678259

> <JCHEM_PKA_STRONGEST_BASIC>
14.785471956016627

> <JCHEM_POLAR_SURFACE_AREA>
76.34

> <JCHEM_REFRACTIVITY>
36.4587

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxycarbamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4767

> <NAME>
Hydroxyurea

> <CAS>
127-07-1

> <SYNONYMS>
Carbamohydroxamic acid; Carbamohydroximic acid; Carbamohydroxyamic acid; Carbamoyl Oxime; Carbamyl Hydroxamate; Droxia; Hidroxicarbamida; HU; Hydrea; Hydroxicarbamidum; Hydroxycarbamid; Hydroxycarbamide; Hydroxycarbamidum; Hydroxycarbamine; Hydroxyharnstoff; Hydroxylurea; Idrossicarbamide; Litalir; N-Carbamoylhydroxylamine; N-Hydroxyurea; Onco-Carbide; Oxyurea

> <TYPES>
Organic Compound; Amine; Drug; Nucleic Acid Synthesis Inhibitor; Antineoplastic Agent; Enzyme Inhibitor; Metabolite; Synthetic Compound; Antisickling Agent

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0409

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-4-1-3-8(7-9)10-5-2-6-11(14)12(10)15/h1-7H

> <INCHI_KEY>
InChIKey=SXHLTVKPNQVZGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.382159367270702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-3-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,3'-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0409

> <NAME>
2,3,3'-Trichlorobiphenyl

> <CAS>
38444-84-7

> <SYNONYMS>
2,3,3'-PCB; 2,3,3'-Trichloro-1,1'-biphenyl; 5,5',6-Trichlorobiphenyl; PCB 20

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401152D          

 19 19  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  4  0  0  0
 15 10  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4768

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(O)=NC1=CC(=C(C=C1)N(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)

> <INCHI_KEY>
InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.35302659477063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.072176843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanimidic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.999767649999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
276.2118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.011770563999148

> <JCHEM_PKA_STRONGEST_BASIC>
0.951519550549102

> <JCHEM_POLAR_SURFACE_AREA>
78.41

> <JCHEM_REFRACTIVITY>
64.1759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ham F-12 medium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4768

> <NAME>
Flutamide

> <CAS>
13311-84-7

> <SYNONYMS>
4'-Nitro-3'-trifluoromethylisobutyranilide; alpha,alpha,alpha-Trifluoro-2-methyl-4'-nitro-m-propionotoluidide; Andraxan; Antipros; Curestat; Cytomid; Dedile; Drogenil; Elbat; Etaconil; Euflex; Eulexin; Farostat; Flimutal; Flucinom; Flulem; Flutamid; Flutamida; Flutamide USP25; Flutamidum; FTA; NFBA; Niftolid; Niftolide; Odyne; Prostadirex; Prostanon

> <TYPES>
Organic Compound; Amine; Organofluoride; Amide; Drug; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Androgen Antagonist

$$$$

  Mrv0541 09111401152D          

 11 12  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4770

> <DATABASE_NAME>
t3db

> <SMILES>
SC1=NC(=N)NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=WYWHKKSPHMUBEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.552605500603223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
167.026565875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5N5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-imino-3,9-dihydro-2H-purine-6-thiol

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.06359555966666659

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
167.192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.766377464843771

> <JCHEM_PKA_STRONGEST_BASIC>
6.18957800618535

> <JCHEM_POLAR_SURFACE_AREA>
76.92

> <JCHEM_REFRACTIVITY>
54.732899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tioguanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4770

> <NAME>
Tioguanine

> <CAS>
154-42-7

> <SYNONYMS>
2-Amino 6MP; 2-Amino-1,7-dihydro-6H-purine-6-thione; 2-amino-1,9-Dihydropurine-6-thione; 2-amino-1H-purine-6(7H)-thione; 2-Amino-6-mercaptopurine; 2-Amino-6-merkaptopurin; 2-Amino-6-purinethiol; 2-Aminopurin-6-thiol; 2-Aminopurine-6(1H)-thione; 2-Aminopurine-6-thiol; 6-Mercapto-2-aminopurine; 6-Mercaptoguanine; 6-TG; 6-Thioguanine; Lanvis; Tabloid; TG; ThG; Thioguanine; Tioguanin; Tioguanina; Tioguaninum

> <TYPES>
Organic Compound; Drug; Antimetabolite, Antineoplastic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401152D          

 18 19  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  1  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
  8 12  1  1  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
  7 17  1  6  0  0  0
  8 18  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4772

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@]([H])(C=C1)N1C=C(C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=XNKLLVCARDGLGL-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.338647840459608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
0.13569470933333386

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
224.2133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.630858165987835

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.578291278523039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960262655107382

> <JCHEM_POLAR_SURFACE_AREA>
82.36

> <JCHEM_REFRACTIVITY>
55.638000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zerit

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4772

> <NAME>
Stavudine

> <CAS>
3056-17-5

> <SYNONYMS>
1-(2,3-Dideoxy-beta-D-glycero-pent-2-enofuranosyl)thymine; 2',3'-Didehydro-3'-deoxythimidine; 3'-Deoxy-2'-thymidinene; Actastav; Ai Fu Ding; Avostav; d4T; Estavudina; Estavudox; Exvihr; Flamistav; Landstav; Lion; Mai Si Ting; S.T.V.; Sanilvudine; Sazi; Stadine; Stag; Stamar; Stavex; Stavir; Stavubergen; Stavudin; Stavudinum; STV; Zerit; Zerit XR

> <TYPES>
Organic Compound; Ether; Amide; Drug; Antimetabolite; Metabolite; Anti-HIV Agent; Synthetic Compound; Reverse Transcriptase Inhibitor

$$$$

  Mrv0541 09111401162D          

 12 11  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4773

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.596785002617764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
172.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
172.2646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.4776

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capric acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4773

> <NAME>
Capric acid

> <CAS>
334-48-5

> <SYNONYMS>
1-Nonanecarboxylate; 1-Nonanecarboxylic acid; Caprate; Caprinate; Caprinic acid; Caprynate; Caprynic acid; Decoate; Decoic acid; Decylate; Decylic acid; Emery 659; Lunac 10-95; Lunac 10-98; N-Caprate; N-Capric acid; N-Decanoate; N-Decanoic acid; N-Decoate; N-Decoic acid; N-Decylate; N-Decylic acid; Prifac 2906; Prifac 296

> <TYPES>
Organic Compound; Food Toxin; Antifungal Agent; Metabolite; Dye; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401162D          

 22 24  0  0  1  0            999 V2000
   -0.5546    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    3.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    2.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
  6 16  1  6  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
  4 18  1  1  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
  4 20  1  6  0  0  0
  5 21  1  1  0  0  0
  6 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4774

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C(N)N=C(Cl)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=PTOAARAWEBMLNO-KVQBGUIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.515089528207216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
285.062866982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2817754633333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
285.687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784914754944001

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886716048865313

> <JCHEM_PKA_STRONGEST_BASIC>
0.7847800778953417

> <JCHEM_POLAR_SURFACE_AREA>
119.31000000000002

> <JCHEM_REFRACTIVITY>
67.1835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cladribine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4774

> <NAME>
Cladribine

> <CAS>
4291-63-8

> <SYNONYMS>
(2R,3S,5R)-5-(6-amino-2-Chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol; 2-CdA; 2-Chloro-2'-deoxy-beta-adenosine; 2-Chloro-2'-deoxyadenosine; 2-chloro-6-amino-9-(2-Deoxy-beta-D-erythro-pentofuranosyl)purine; 2-chloro-Deoxyadenosine; 2-Chlorodeoxyadenosine; 2ClAdo; Chlorodeoxyadenosine; Cladribina; Cladribinum; CldAdo; Leustatin; Litak; Movectro; Mylinax

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antineoplastic Agent; Immunosuppressive Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

 25 26  0  0  0  0            999 V2000
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4775

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

> <INCHI_KEY>
InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44763636284623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
360.112836867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21ClO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.277762736

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
360.831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.930127269600433

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
97.12979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antara

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4775

> <NAME>
Fenofibrate

> <CAS>
49562-28-9

> <SYNONYMS>
2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester; Antara; Fenofibrato; Fenofibratum; Fenofibric acid; Fenogal; Fenoglide; FIBRICOR; Finofibrate; FNF; Isopropyl (4'-(P-chlorobenzoyl)-2-phenoxy-2-methyl)propionate; Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate; Lipanthyl; Lipantil; Lipidil; Lipofen; Lofibra; Procetofen; Tricor; TriCor; Triglide; Trilipix

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Metabolite; Synthetic Compound; Hypolipidemic Agent

$$$$

  Mrv0541 09111401162D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4776

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC=C(F)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.647047805836278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
130.017855555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3FN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoropyrimidine-2,4-diol

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.8585503010000001

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MASS>
130.0772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.799344471048496

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.127916128631515

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3429934478327366

> <JCHEM_POLAR_SURFACE_AREA>
66.24000000000001

> <JCHEM_REFRACTIVITY>
27.159999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4776

> <NAME>
Fluorouracil

> <CAS>
51-21-8

> <SYNONYMS>
5-Fluoracil; 5-Fluoropyrimidine-2,4-dione; 5-Fluorouracil; 5-Fluracil; 5-FU; Adrucil; Carac; Carzonal; Efudex; Efudix; Efurix; Fluoro Uracil; Fluoroplex; Fluorouracilo; Fluorouracilum; Fluouracil; Ftoruracil; FU

> <TYPES>
Organic Compound; Organofluoride; Amide; Drug; Antimetabolite; Antimetabolite, Antineoplastic; Immunosuppressive Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

 10 10  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4777

> <DATABASE_NAME>
t3db

> <SMILES>
NNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)

> <INCHI_KEY>
InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.16981248036544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.058911861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.6902620096666666

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
137.1393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605501981555943

> <JCHEM_PKA_STRONGEST_BASIC>
3.3508092068029423

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
37.4636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoniazid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4777

> <NAME>
Isoniazid

> <CAS>
54-85-3

> <SYNONYMS>
4-pyridinecarbohydrazide; HIA; Hydrazid; Hydrazide; INH; Isohydrazide; Isonicotinhydrazid; Isonicotinic acid hydrazide; Isonicotinic hydrazide; Isonicotinohydrazide; Isonicotinoyl hydrazide; Isonicotinoylhydrazide; Isonicotinsaeurehydrazid; Isonicotinyl hydrazide; Isonicotinyl hydrazine; Isonicotinylhydrazine; Nicozid; Nidrazid; Nydrazid; Pyridine-4-carboxylic acid hydrazide; Rimicid; Rimifon; Servizid; Tibinide

> <TYPES>
Organic Compound; Amine; Hydrazine; Amide; Ester; Drug; Food Toxin; Metabolite; Fatty Acid Synthesis Inhibitor; Synthetic Compound; Antitubercular Agent

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0410

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=IUYHQGMDSZOPDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.41648142111532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trichloro-4-phenylbenzene

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0410

> <NAME>
2,3,4-Trichlorobiphenyl

> <CAS>
55702-46-0

> <SYNONYMS>
2,3,4-PCB; 2,3,4-Trichloro-1,1'-biphenyl; Apirolio 1431 C; PCB 21; Pyranol 1499; Trichloro-1,1'-biphenyl

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4778

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

> <INCHI_KEY>
InChIKey=DNIAPMSPPWPWGF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010241666203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MASS>
76.0944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.972399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanediol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4778

> <NAME>
Propylene glycol

> <CAS>
57-55-6

> <SYNONYMS>
(RS)-1,2-Propanediol; 1,2-(RS)-Propanediol; 1,2-Dihydroxypropane; 1,2-Propanediol; 1,2-Propylene glycol; 1,2-Propylenglykol; 2,3-Propanediol; 2-Hydroxypropanol; a-Propylene glycol; Aliphatic alcohol; alpha-Propylene glycol; Chilisa FE; DL-1,2-Propanediol; Dl-Propylene glycol; Dowfrost; Glycol; Ilexan P; Inhibited 1,2-propylene glycol; Isopropylene glycol; Methyl glycol; Methylethyl glycol; Methylethylene glycol; Monopropylene glycol; Prolugen; Propane-1,2-diol; Propanediol; Propylene glycol usp; Propylenglycol; Sentry Propylene Glycol; Sirlene; Solar Winter Ban; Solargard P; Trimethyl glycol; Ucar 35

> <TYPES>
Organic Compound; Solvent; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401162D          

 17 18  0  0  0  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4779

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=NC(=N)NC(N)=C1C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

> <INCHI_KEY>
InChIKey=WKSAUQYGYAYLPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.853501177622093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
248.082874143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-6-ethyl-2-imino-2,3-dihydropyrimidin-4-amine

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9016043463694359

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
248.711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1439650095750835

> <JCHEM_PKA_STRONGEST_BASIC>
14.72351480492925

> <JCHEM_POLAR_SURFACE_AREA>
74.26

> <JCHEM_REFRACTIVITY>
89.0471

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tindurine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4779

> <NAME>
Pyrimethamine

> <CAS>
58-14-0

> <SYNONYMS>
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine; 2,4-Diamino-5-(P-chlorophenyl)-6-ethylpyrimidine; 2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine; 5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine; 5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine; 5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine; CD; Chloridin; Chloridine; Chloridyn; Daraprim; Diaminopyritamin; Ethylpyrimidine; Pirimetamin; Pirimetamina; Primethamine; Pyremethamine; Pyrimethamin; Pyrimethaminum

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antimalarial; Folic Acid Antagonist; Metabolite; Antiprotozoal Agent; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

 13 14  0  0  0  0            999 V2000
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4780

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(N=CN2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.830094902144936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.06472552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.8086389766666671

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
180.164

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.43556211852758

> <JCHEM_PKA_STRONGEST_BASIC>
2.442602778054189

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
43.6248

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
constant-T

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4780

> <NAME>
Theophylline

> <CAS>
58-55-9

> <SYNONYMS>
1,3-dimethyl-7H-purine-2,6-dione; 1,3-Dimethylxanthine; Accurbron; Acet-theocin; Aerolate; Aerolate III; Aerolate SR; Aminophylline; Aquaphyllin; Armophylline; Asbron; Asmax; Austyn; Bronkodyl; Bronkodyl SR; Choledyl SA; Constant-T; Diphyllin; Doraphyllin; Duraphyl; Dyspne-Inhal; Elixex; Elixicon; Elixomin; Elixophyllin; Elixophyllin SR; Elixophylline; Euphylline; Euphylong; Labid; Lanophyllin; Liquophylline; Liquorice; Maphylline; Medaphyllin; Nuelin; Optiphyllin; Parkophyllin; Pseudotheophylline; Quibron T/SR; Quibron-T; Quibron-T/Sr; Respbid; Slo-Bid; Slo-Phyllin; Solosin; Somophyllin-Crt; Somophyllin-DF; Somophyllin-T; Spophyllin retard; Sustaire; Synophylate; Synophylate-L.A. Cenules; T-Phyl; Tefamin; Teofilina; Teofyllamin; Teolair; Theacitin; Theal tabl.; Theal tablets; Theo 24; Theo-24; Theo-Dur; Theo-Dur-Sprinkle; Theobid; Theobid Jr.; Theochron; Theocin; Theoclair-SR; Theoclear 80; Theoclear L.A.-130; Theoclear LA; Theoclear-200; Theoclear-80; Theocontin; Theodel; Theodur G; Theofol; Theograd; Theolair; Theolair-Sr; Theolix; Theolixir; Theona P; Theophyl; Theophyl-225; Theophyl-Sr; Theophyline; Theophyllin; Theophylline anhydrous; Theophylline(Anhydrous); Theophylline-Sr; Theostat 80; Theovent; Uni-Dur; Unifyl; Uniphyl; Uniphyllin; Xanthium; Xantivent

> <TYPES>
Organic Compound; Amide; Drug; Food Toxin; Phosphodiesterase Inhibitor; Vasodilator Agent; Bronchodilator Agent; Metabolite; Synthetic Compound; Purinergic P1 Receptor Antagonist; Muscle Relaxant, Respiratory

$$$$

  Mrv0541 09111401162D          

 17 18  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4781

> <DATABASE_NAME>
t3db

> <SMILES>
NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

> <INCHI_KEY>
InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
25.205648708083036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
296.964474846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8ClN3O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.5756177763333332

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
297.739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.826927880529535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.087113445194948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.684926632999791

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
63.1096

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrochlorothiazide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4781

> <NAME>
Hydrochlorothiazide

> <CAS>
58-93-5

> <SYNONYMS>
3,4-Dihydrochlorothiazide; Acuretic; Aldactazide; Aldoril; Apo-hydro; Apresazide; Aquarills; Aquarius; Bremil; Caplaril; Capozide; Chlorosulthiadil; Chlorothiazide; Chlorsulfonamidodihydrobenzothiadiazine dioxide; Chlorzide; Cidrex; Dichlorosal; Dichlotiazid; Dichlotride; Diclotride; Dihydrochlorothiazid; Dihydrochlorothiazide; Dihydrochlorothiazidum; Dihydrochlorurit; Dihydrochlorurite; Dihydroxychlorothiazidum; Direma; Disalunil; Diuril; Drenol; Dyazide; Esidrex; Esidrix; Esimil; Fluvin; HCTZ; HCZ; Hidril; Hidrochlortiazid; Hidroronol; Hidrotiazida; Hydril; Hydro-Aquil; Hydro-D; Hydro-Diuril; Hydrochloro Thiazide; Hydrochlorothiazid; Hydrochlorothiazide Intensol; Hydrochlorthiazide; Hydrodiuretic; Hydrodiuril; Hydropres; Hydrosaluric; Hydrothide; Hydrozide; Hypothiazid; Hypothiazide; Hyzaar; Idrotiazide; Inderide; Ivaugan; Jen-Diril; Lopressor HCT; Lotensin HCT; Maschitt; Maxzide; Megadiuril; Microzide; Moduretic; Nefrix; Neo-codema; Neoflumen; Newtolide; Oretic; Panurin; Prinzide; Ro-hydrazide; Ser-Ap-Es; Servithiazid; Thiaretic; Thiuretic; Thlaretic; Timolide; Unipres; Urodiazin; Vaseretic; Vetidrex; Ziac; Zide

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Food Toxin; Antihypertensive Agent; Diuretic; Metabolite; Synthetic Compound; Sodium Chloride Symporter Inhibitor

$$$$

  Mrv0541 09111401162D          

 15 14  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4782

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
InChIKey=YCOZIPAWZNQLMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.21309645613198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
212.250401024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H32

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecane

> <ALOGPS_LOGP>
8.17

> <JCHEM_LOGP>
7.132255877666665

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MASS>
212.4146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.8172

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4782

> <NAME>
Pentadecane

> <CAS>
629-62-9

> <SYNONYMS>
CH3-[CH2]13-CH3; n-Pentadecane; Pentadekan

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

 22 23  0  0  0  0            999 V2000
   -0.7702    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216   -0.0555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.9623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    0.6787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4783

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)N=C(O)N(C1=O)C1=CC(=C(C=C1)N(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)

> <INCHI_KEY>
InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.933528647713793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
317.062340438

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10F3N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-4,4-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.070380973

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
317.2207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.729427024598415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.271984801820036

> <JCHEM_POLAR_SURFACE_AREA>
98.72

> <JCHEM_REFRACTIVITY>
68.7477

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ANAN

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4783

> <NAME>
Nilutamide

> <CAS>
63612-50-0

> <SYNONYMS>
5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin; Anandron; Nilandron; Nilutamida; Nilutamidum

> <TYPES>
Organic Compound; Amine; Organofluoride; Amide; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound; Androgen Antagonist

$$$$

  Mrv0541 09111401162D          

 16 16  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4784

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=KNHUKKLJHYUCFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.06963583143169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
242.070972053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.401834674

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
242.699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917404908685935

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
62.135500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artes

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4784

> <NAME>
Clofibrate

> <CAS>
637-07-0

> <SYNONYMS>
2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester; 2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester; alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester; alpha-p-Chlorophenoxyisobutyryl ethyl ester; Alufibrate; Atromid-S; Binograc; Chlorfenisate; Chlorphenisate; Clobrate; Clofibate; Clofibrato; Clofibratum; Clofibric acid; CPIB; ELPI; EPIB; Ethyl 2-(P-chlorophenoxy)isobutyrate; Ethyl chlorophenoxyisobutyrate; Ethyl clofibrate; Ethyl p-chlorophenoxyisobutyrate; Ethyl para-chlorophenoxyisobutyrate; Hisunsero; Koliva; Lipofacton; Liprin; Myanlin

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Anticholesteremic Agent; Metabolite; Synthetic Compound; Hypolipidemic Agent

$$$$

  Mrv0541 09111401162D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4785

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <INCHI_KEY>
InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.970214557433147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
122.1213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.31420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4785

> <NAME>
Benzoic acid

> <CAS>
65-85-0

> <SYNONYMS>
Benzenecarboxylate; Benzenecarboxylic acid; Benzeneformate; Benzeneformic acid; Benzenemethanoate; Benzenemethanoic acid; Benzenemethonic acid; Benzoate; Benzoic acid sodium salt; Carboxybenzene; Diacylate; Diacylic acid; Dracylate; Dracylic acid; Oracylic acid; Phenylcarboxylate; Phenylcarboxylic acid; Phenylformate; Phenylformic acid; Sodium benzoate; Sodium benzoic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Preservative; Household Toxin; Animal Toxin; Natural Compound; Food Preservative

$$$$

  Mrv0541 09111401162D          

 19 21  0  0  1  0            999 V2000
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    3.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  1  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
  7 14  1  1  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4786

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CO)CC[C@@]([H])(O1)N1C=NC2=C1N=CN=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.063627818885706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
236.09094027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
0.043687588666666125

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
236.2273

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.673199202048586

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677702990390427

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10362282284752566

> <JCHEM_POLAR_SURFACE_AREA>
93.29

> <JCHEM_REFRACTIVITY>
58.171499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3' dideoxyinosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4786

> <NAME>
Didanosine

> <CAS>
69655-05-6

> <SYNONYMS>
2,3-Dideoxyinosine; 9-((2R,5S)-5-(Hydroxymethyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one; 9-((2R,5S)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one; 9-((2S,5R)-5-Hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ol; 9-[(2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one; DDI; DdIno; Didanosina; Didanosinum; Dideoxyinosine; Videx; Videx EC

> <TYPES>
Organic Compound; Ether; Amide; Drug; Antimetabolite; Metabolite; Anti-HIV Agent; Synthetic Compound; Reverse Transcriptase Inhibitor

$$$$

  Mrv0541 09111401162D          

 37 39  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 14  2  1  1  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  1  0  0  0
 15  5  1  0  0  0  0
 16  4  1  6  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  2  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  1  0  0  0
 19 12  1  0  0  0  0
 20  9  1  6  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 18 25  1  6  0  0  0
 26 22  2  0  0  0  0
 27 24  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 21 29  1  1  0  0  0
 29 24  1  0  0  0  0
 14 30  1  6  0  0  0
 15 31  1  6  0  0  0
 16 32  1  1  0  0  0
 18 33  1  1  0  0  0
 19 34  1  6  0  0  0
 20 35  1  1  0  0  0
 21 36  1  6  0  0  0
 23 37  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4787

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CC)C(=O)O[C@@]1([H])C[C@@]([H])(C)C=C2C=C[C@]([H])(C)[C@]([H])(CC[C@]3([H])C[C@@]([H])(O)CC(=O)O3)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0370152509373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
404.256274262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H36O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.9021869143333325

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
404.5396

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
113.18239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lovastatin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4787

> <NAME>
Lovastatin

> <CAS>
75330-75-5

> <SYNONYMS>
(1S,3R,7S,8S,8AR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate; 2beta,6alpha-Dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone; 6 alpha-Methylcompactin; 6-alpha-methylcompactin; 6alpha-Methylcompactin; 6α-methylcompactin; Altocor; Altoprev; LOVASTATIN; Lovastatina; Lovastatine; Lovastatinum; Mevacor; Mevinolin; MK-803; ML-530b

> <TYPES>
Organic Compound; Ether; Ester; Drug; Anticholesteremic Agent; Hydroxymethylglutaryl-CoA Reductase Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

 37 39  0  0  1  0            999 V2000
    4.0954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 15  2  1  1  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  6  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  6  0  0  0
 19 13  1  0  0  0  0
 20 10  1  6  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
 25 24  1  0  0  0  0
 18 26  1  1  0  0  0
 27 22  2  0  0  0  0
 28 24  2  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 21 30  1  1  0  0  0
 30 24  1  0  0  0  0
 15 31  1  6  0  0  0
 16 32  1  1  0  0  0
 18 33  1  6  0  0  0
 19 34  1  1  0  0  0
 20 35  1  1  0  0  0
 21 36  1  6  0  0  0
 23 37  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4788

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CC(=O)O[C@]([H])(CC[C@@]2([H])[C@@]([H])(C)C=CC3=C[C@]([H])(C)C[C@]([H])(OC(=O)C(C)(C)CC)[C@]23[H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94222835067062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
418.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H38O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.458201216333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
418.5662

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
117.68339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simvastatin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4788

> <NAME>
Simvastatin

> <CAS>
79902-63-9

> <SYNONYMS>
(+)-Simvastatin; 2,2-Dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8ar)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one; Cholestat; Colemin; Denan; Eucor; Kolestevan; Labistatin; Lipex; Lipinorm; Liponorm; Lipovas; Lodales; Medipo; MK-733; Modutrol; Nivelipol; Nor-Vastina; Pepstatin; Rechol; Simcor; Simovil; Simvastatin lactone; Simvastatina; Simvastatine; Simvastatinum; Simvotin; Sinvacor; Sinvascor; Sivastin; Sivatin; Sivinar; Sorfox; Sotovastin; Starezin; Starstat; Starzoko; Stasiva; Statex; Staticor; Statin; Statinal; Stativer; Synvinolin; Valemia; Velostatin; Zocor; Zocord

> <TYPES>
Organic Compound; Ether; Ester; Drug; Food Toxin; Anticholesteremic Agent; Hydroxymethylglutaryl-CoA Reductase Inhibitor; Metabolite; Fungal Toxin; Synthetic Compound; Hypolipidemic Agent

$$$$

  Mrv0541 09111401162D          

 31 34  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    1.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3784    0.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.0921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 20 15  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4789

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)N=C4O)C=C3)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)

> <INCHI_KEY>
InChIKey=GXPHKUHSUJUWKP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30879661916059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.160993669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-({4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]phenyl}methyl)-2,5-dihydro-1,3-thiazol-2-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.862705261999999

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
441.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.794262872616159

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.229602179084182

> <JCHEM_PKA_STRONGEST_BASIC>
-4.238877437926622

> <JCHEM_POLAR_SURFACE_AREA>
88.35000000000002

> <JCHEM_REFRACTIVITY>
121.31309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troglitazone (product)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4789

> <NAME>
Troglitazone

> <CAS>
97322-87-7

> <SYNONYMS>
Noscal; Resulin; Rezulin; Romozin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

 26 29  0  0  0  0            999 V2000
   -0.0583    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  1  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  6  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 17 24  1  6  0  0  0
 18 25  1  1  0  0  0
 19 26  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4791

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC[C@](O)(C#C)[C@]1(C)CC[C@@]1([H])C3=CC=C(OC)C=C3CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/s2

> <INCHI_KEY>
InChIKey=IMSSROKUHAOUJS-ZTUUXWJNNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58701492216101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,11R,14S,15R)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-ol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.043247144

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
310.4299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594918895355708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634785376158088

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
91.85679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11R,14S,15R)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4791

> <NAME>
Mestranol

> <CAS>
72-33-3

> <SYNONYMS>
(17a)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol; (17b)-17-ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol; (17β)-17-Ethynyl-3-methoxyestra-1(10),2,4-trien-17-ol; (1S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol; (8R,9S,13S,14S,17R)-17-Ethinyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol; (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol; (8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol; 17-Ethynyl-3-methoxy-1,3,5(10)-oestratien-17-β-ol; 17-Ethynylestradiol 3-methyl ether; 17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether; 17a-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17b-ol; 17a-Ethynylestradiol 3-Methyl Ether; 3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol

> <TYPES>
Organic Compound; Ether; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09231419132D          

 34 37  0  0  1  0            999 V2000
    7.2534    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698   -2.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -3.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258   -3.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554   -2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -5.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -4.3560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9273   -3.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3563   -3.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2903   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -4.3560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3563   -3.1185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1409   -2.8636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8554   -1.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -5.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972   -1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -2.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -4.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -3.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -4.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18  2  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  8  1  0  0  0  0
 25  3  1  1  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  1  0  0  0
 26 15  1  0  0  0  0
 26 23  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  1  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 20  2  0  0  0  0
 30 24  2  0  0  0  0
 31 24  1  0  0  0  0
 27 31  1  6  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4792

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@](OC(=O)CCCCC)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1

> <INCHI_KEY>
InChIKey=DOMWKUIIPQCAJU-LJHIYBGHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.08782998053948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
428.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H40O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl hexanoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.876546530000002

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MASS>
428.6041

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.109766884828296

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.807032148810006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814718723811239

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
121.68669999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proge

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4792

> <NAME>
17-Hydroxyprogesterone caproate

> <CAS>
630-56-8

> <SYNONYMS>
17a-Hydroxyprogesterone caproate; 17alpha-Hydroxyprogesterone caproate; 17α-Hydroxyprogesterone caproate

> <TYPES>
Drug; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401162D          

 33 36  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18  5  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 16  2  0  0  0  0
 26 22  1  0  0  0  0
 27 19  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30 24  2  0  0  0  0
 31 28  2  0  0  0  0
 32  8  1  0  0  0  0
 32 28  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
T3D4793

> <DATABASE_NAME>
t3db

> <SMILES>
CC[NH2+]C1=CC2=C(C=C1C)C(C1=CC=CC=C1C(=O)OCC)=C1C=C(C)\C(C=C1O2)=N\CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1/b30-24+

> <INCHI_KEY>
InChIKey=IWWWBRIIGAXLCJ-BGABXYSRSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.87768074963888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
443.232919288

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C28H31N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-3-(ethylimino)-2,7-dimethyl-3H-xanthen-6-aminium

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
5.350966943666666

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MASS>
443.5568

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.1256273065188696

> <JCHEM_POLAR_SURFACE_AREA>
64.5

> <JCHEM_REFRACTIVITY>
156.62659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylimino)-2,7-dimethylxanthen-3-aminium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4793

> <NAME>
Rhodamine 6g

> <CAS>
989-38-8

> <TYPES>
Organic Compound; Ether; Ester; Dye; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401162D          

 21 23  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4795

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

> <INCHI_KEY>
InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.59536162362521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
286.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.4598647856666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
286.2363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.855745021331886

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3798758258778765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9216266505038364

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
74.88130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4795

> <NAME>
Kaempferol

> <CAS>
520-18-3

> <SYNONYMS>
3,4',5,7-Tetrahydroxy-Flavone (7CI,8CI); 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one; Kampferol; Kampherol; Populnetin; Rhamnolutein; Trifolitin

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401172D          

 22 23  0  0  0  0            999 V2000
    4.2906    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  3  0  0  0  0
 19 10  3  0  0  0  0
 20 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  2  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4796

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

> <INCHI_KEY>
InChIKey=YBBLVLTVTVSKRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.91434939963596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0284548219999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
293.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2471925510820268

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
97.47290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anastrozole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4796

> <NAME>
Anastrozole

> <CAS>
120511-73-1

> <SYNONYMS>
alpha,alpha,Alpha',alpha'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile; Anastrole; Anastrozol; Arimidex

> <TYPES>
Organic Compound; Amine; Nitrile; Drug; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Aromatase Inhibitor

$$$$

  Mrv0541 09111401172D          

 18 17  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4797

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.349568135712154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H32O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecanoic acid

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
6.256582777666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
256.4241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
77.08359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4797

> <NAME>
Palmitic acid

> <CAS>
57-10-3

> <SYNONYMS>
1-Hexyldecanoate; 1-Hexyldecanoic acid; 1-Pentadecanecarboxylic acid; C16 fatty acid; Cetylic acid; Edenor C16; Emersol 140; Emersol 143; FAT; Glycon P-45; Hexadecanoate; Hexadecanoate (n-C16:0); Hexadecanoic acid; Hexadecanoic acid palmitic acid; Hexadecoate; Hexadecoic acid; Hexadecylic acid; Hexaectylic acid; Hydrofol; Hydrofol acid 1690; Hystrene 8016; Hystrene 9016; Industrene 4516; Kortacid 1698; Loxiol EP 278; Lunac P 95; Lunac P 95KC; Lunac P 98; N-Hexadecanoate; N-Hexadecanoic acid; N-Hexadecoate; N-Hexadecoic acid; Palmitate; Palmitinate; Palmitinic acid; Palmitinsaeure; Palmitoate; Palmitoic acid; PAM; Pentadecanecarboxylate; Pentadecanecarboxylic acid; PLM; Prifac 2960; Prifrac 2960; Pristerene 4934; Univol U332

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Enzyme Inhibitor; Metabolite; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0412

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=GBUCDGDROYMOAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.49485107646726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,5-trichloro-3-phenylbenzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0412

> <NAME>
2,3,5-Trichlorobiphenyl

> <CAS>
55720-44-0

> <SYNONYMS>
2,3,5-PCB; 2,3,5-Trichloro-1,1'-biphenyl; PCB 23

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

 13 12  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4799

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.511679343378766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
188.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonanedioic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.8243603576666663

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
188.2209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9803358868575005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1478105148841475

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.54200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelaic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4799

> <NAME>
Azelaic Acid

> <CAS>
123-99-9

> <SYNONYMS>
1,7-Dicarboxyheptane; 1,7-Heptanedicarboxylate; 1,7-Heptanedicarboxylic acid; 1,9-Nonanedioate; 1,9-Nonanedioic acid; Acide azélaïque; Ácido azelaico; Acidum acelaicum; Acidum azelaicum; Acne-Derm; Acnean; Acnederm; Acnesafe; Aknoren; Ami; Anchoate; Anchoic acid; Arbonid; Azalaic acid; Azelaate; Azelaic acid; Azelaicacidtech; Azelainic acid; Azelainsaeure; Azelainsäure; Azelate; Azelex; Emerox 1110; Emerox 1144; Emery'S L-110; Finacea; Finevin; Heptanedicarboxylic acid; Lepargylate; Lepargylic acid; N-Nonanedioate; N-Nonanedioic acid; Nonandisaeure; Nonandisäure; Nonanedioate; Nonanedioic acid; Nonanedioic acid azelaic acid; Nonanedioic acid homopolymer; Poly(azelaic anhydride); Polyazelaic anhydride; Skinorem; Skinoren; Zumilin

> <TYPES>
Organic Compound; Drug; Food Toxin; Antineoplastic Agent; Plant Toxin; Dermatologic Agent; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401172D          

 10  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4800

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-

> <INCHI_KEY>
InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.194281482545762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
116.010958616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
116.0722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.912485134930333

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.045732417201613

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4800

> <NAME>
Maleic acid

> <CAS>
110-16-7

> <SYNONYMS>
(2Z)-2-Butenedioate; (2Z)-2-Butenedioic acid; (2Z)-but-2-enedioate; (2Z)-but-2-enedioic acid; (2Z)-Butene-2-dioate; (2Z)-Butene-2-dioic acid; (Z)-2-Butenedioate; (Z)-2-Butenedioic acid; (z)-butenedioate; (z)-butenedioic acid; 2-Butenedioate; 2-Butenedioic acid; cis-1,2-Ethylenedicarboxylic acid; cis-2-Butenedioate; cis-2-Butenedioic acid; cis-But-2-enedioate; cis-But-2-enedioic acid; Cis-butenedioate; Cis-butenedioic acid; H2male; Kyselina maleinova; MAE; Maleate; Maleinic acid; Malenic acid; Malezid CM; Scotchbond multipurpose etchant; Toxilic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401172D          

 13 12  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4801

> <DATABASE_NAME>
t3db

> <SMILES>
OCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

> <INCHI_KEY>
InChIKey=UWHCKJMYHZGTIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.766143577156647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.115423686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethan-1-ol

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.3496056056666668

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
194.2255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422185518816093

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820125527488134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
47.68410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraethylene glycol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4801

> <NAME>
Tetraethylene Glycol

> <CAS>
112-60-7

> <TYPES>
Organic Compound; Plasticizer; Solvent; Ether; Dye; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

 22 21  0  0  0  0            999 V2000
   -1.2888    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4802

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

> <INCHI_KEY>
InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.072103803321895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
282.255880332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-enoic acid

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MASS>
282.4614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4802

> <NAME>
Oleic acid

> <CAS>
112-80-1

> <SYNONYMS>
(9Z)-9-Octadecenoate; (9Z)-9-Octadecenoic acid; (9Z)-Octadecenoate; (9Z)-Octadecenoic acid; (Z)-9-Octadecanoate; (Z)-9-Octadecanoic acid; (Z)-Octadec-9-enoate; (Z)-Octadec-9-enoic acid; 9,10-Octadecenoate; 9,10-Octadecenoic acid; 9-(Z)-Octadecenoate; 9-(Z)-Octadecenoic acid; 9-Octadecenoate; 9-Octadecenoic acid; Century cd fatty acid; cis-9-Octadecenoate; cis-9-Octadecenoic acid; cis-Octadec-9-enoate; cis-Octadec-9-enoic acid; cis-Oleate; cis-Oleic acid; Distoline; Emersol 210; Emersol 211; Emersol 213; Emersol 220 White Oleate; Emersol 220 White Oleic acid; Emersol 221 Low Titer White Oleate; Emersol 221 Low Titer White Oleic acid; Emersol 233ll; Emersol 6321; Emersol 6333 NF; Emersol 7021; Glycon ro; Glycon wo; Groco 2; Groco 4; Groco 5L; Groco 6; Industrene 104; Industrene 105; Industrene 205; Industrene 206; L'acide oleique; Metaupon; Oelsauere; Oleate; Oleic acid extra pure; Oleinate; Oleinic acid; Pamolyn; Pamolyn 100; Pamolyn 100 FG; Pamolyn 100 FGK; Pamolyn 125; Priolene 6900; Red oil; Tego-oleic 130; Vopcolene 27; Wecoline OO; Z-9-Octadecenoate; Z-9-Octadecenoic acid

> <TYPES>
Organic Compound; Plasticizer; Solvent; Pesticide; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound; Fungicide; Food Additive

$$$$

  Mrv0541 09111401172D          

 22 24  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  3  0  0  0  0
 19 10  3  0  0  0  0
 20 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  2  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4803

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

> <INCHI_KEY>
InChIKey=HPJKCIUCZWXJDR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.622922719333022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.101445377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.9354919133333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
285.3027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1733026282717627

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
94.47410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
letrozole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4803

> <NAME>
Letrozole

> <CAS>
112809-51-5

> <SYNONYMS>
Femara; Letrozol

> <TYPES>
Organic Compound; Amine; Nitrile; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound; Aromatase Inhibitor

$$$$

  Mrv0541 09111401172D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4804

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Br)C=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHI_KEY>
InChIKey=BSWWXRFVMJHFBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
19.916751889581285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.773402659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Br3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-tribromophenol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.975938370333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
330.799

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.340603911216874

> <JCHEM_PKA_STRONGEST_BASIC>
-7.705769676711728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.90729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-tribromophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4804

> <NAME>
2,4,6-Tribromophenol

> <CAS>
118-79-6

> <SYNONYMS>
2,4,6-Tribromo-3-methylphenol; 2,4,6-Tribromo-m-cresol; 2,4,6-Tribromo-Phenol; 2,4,6-Tribromophenol, bismuth (3+) salt; 5175-83-7 (Bismuth(3+) salt); Bismuth tribromophenate; Bromkal Pur 3; Bromol; C6H3Br3O; Flammex 3BP; Great lakes PH-73; Micatex; TBP; Tribromophenol; Xeroform

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401172D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4805

> <DATABASE_NAME>
t3db

> <SMILES>
O=CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.90760417211071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
120.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetaldehyde

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.4523778529999998

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
120.1485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.982569531878866

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049910347965294

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.4402

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4805

> <NAME>
Phenylacetaldehyde

> <CAS>
122-78-1

> <SYNONYMS>
.alpha.-toluic aldehyde; 1-Oxo-2-phenylethane; 2-Phenylacetaldehyde; 2-Phenylethanal; a-Phenylacetaldehyde; a-Tolualdehyde; a-Toluic aldehyde; alpha-Phenylacetaldehyde; alpha-Tolualdehyde; alpha-Toluic aldehyde; Benzenacetaldehyde; Benzeneacetaldehyde; Benzylcarboxaldehyde; FEMA No. 2974; Hyacinthin; Oxophenylethane; Phenacetaldehyde; Phenyl-Acetaldehyde; Phenylacetic aldehyde; Phenylethanal

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Cigarette Toxin; Natural Compound

$$$$

  Mrv0541 09111401172D          

 17 18  0  0  0  0            999 V2000
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    0.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -4.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -5.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -4.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4806

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(CCC(O)=NC1=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=ROBVIMPUHSLWNV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.719028616691553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-aminophenyl)-3-ethyl-6-hydroxy-2,3,4,5-tetrahydropyridin-2-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.7737406219202184

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
232.2783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5554977289554834

> <JCHEM_PKA_STRONGEST_BASIC>
4.406508456922262

> <JCHEM_POLAR_SURFACE_AREA>
75.68

> <JCHEM_REFRACTIVITY>
65.67600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoglutethimide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4806

> <NAME>
Aminoglutethimide

> <CAS>
125-84-8

> <SYNONYMS>
2-(p-Aminophenyl)-2-ethylglutarimide; 3-Ethyl-3-(P-aminophenyl)-2,6-dioxopiperidine; alpha-(P-Aminophenyl)-alpha-ethylglutarimide; Aminoglutethimid; Aminoglutéthimide; Aminoglutethimidum; Aminoglutetimida; Aminoglutetimide; Cytadren; Dl-Aminoglutethimide; Elipten; Mamomit; Orimeten; P-Aminoglutethimide; Rogluten

> <TYPES>
Organic Compound; Amine; Amide; Drug; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Aromatase Inhibitor

$$$$

  Mrv0541 09111401172D          

 17 18  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  1  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4807

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

> <INCHI_KEY>
InChIKey=DXGLGDHPHMLXJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.975656643843667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzoyl-5-methoxyphenol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.6213622659999993

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
228.2433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.073430637559264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848677912480104

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
65.07760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybenzone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4807

> <NAME>
Oxybenzone

> <CAS>
131-57-7

> <SYNONYMS>
(2-Hydroxy-4-methoxyphenyl)phenylmethanone; 2-Benzoyl-5-methoxyphenol; 2-Hydroxy-4-methoxybenzophenone; 4-Methoxy-2-hydroxybenzophenone; 4-Methoxy-2-hydroxybenzophenone butyric acid; Benzophenone-3; Oxibenzona; Oxybenzonum

> <TYPES>
Organic Compound; Ether; Ester; Drug; Metabolite; Household Toxin; Synthetic Compound; Sunscreening Agent

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0413

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=LVROLHVSYNLFBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.1979887760628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trichloro-3-phenylbenzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0413

> <NAME>
2,3,6-Trichlorobiphenyl

> <CAS>
55702-45-9

> <SYNONYMS>
2,3,6-PCB; 2,3,6-Trichloro-1,1'-biphenyl; PCB 24

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

 18 18  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4809

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

> <INCHI_KEY>
InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.87814495552205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
250.15689457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.389643824

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
250.3334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416800554942657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837321215457823

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.81909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemfibrozil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4809

> <NAME>
Gemfibrozil

> <CAS>
25812-30-0

> <SYNONYMS>
2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure; 2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure; 2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid; Gemfibrozilo; Gemfibrozilum; Gemlipid; Gen-Fibro; Genlip; Jezil; Lipur; Lopid

> <TYPES>
Organic Compound; Ether; Drug; Metabolite; Synthetic Compound; Hypolipidemic Agent

$$$$

  Mrv0541 09111401172D          

 14 14  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4810

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCNS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

> <INCHI_KEY>
InChIKey=IPRJXAGUEGOFGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.66110519303857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
213.082349419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butylbenzenesulfonamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.126851666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
213.297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185302527484877

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
56.986200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl-benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4810

> <NAME>
N-Butyl-Benzenesulfonamide

> <CAS>
3622-84-2

> <TYPES>
Organic Compound; Plasticizer; Amide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

 18 17  0  0  0  0            999 V2000
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4811

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CO)=C(\C)CC\C([H])=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

> <INCHI_KEY>
InChIKey=CRDAMVZIKSXKFV-YFVJMOTDSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78111923408891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.198365454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.1620975709999986

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
222.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.9847

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-farnesol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4811

> <NAME>
Farnesol

> <CAS>
4602-84-0

> <SYNONYMS>
2-cis,6-trans-Farnesol; 2-trans,6-trans-Farnesol; 3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol; Farnesyl alcohol; FCI 119a; Nikkosome

> <TYPES>
Organic Compound; Food Toxin; Mammal Toxin; Metabolite; Cigarette Toxin; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401172D          

 26 25  0  0  0  0            999 V2000
    0.1401    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4812

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

> <INCHI_KEY>
InChIKey=DTOSIQBPPRVQHS-PDBXOOCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43811211982087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H30O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
6.059955137666666

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
278.4296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.63539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α linolenic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4812

> <NAME>
Alpha-Linolenic Acid

> <CAS>
463-40-1

> <SYNONYMS>
(9,12,15)-linolenate; (9,12,15)-linolenic acid; (9Z,12Z,15Z)-Octadecatrienoate; (9Z,12Z,15Z)-Octadecatrienoic acid; (Z,Z,Z)-9,12,15-Octadecatrienoate; (Z,Z,Z)-9,12,15-Octadecatrienoic acid; 9,12,15-Octadecatrienoate; 9,12,15-Octadecatrienoic acid; 9-cis,12-cis,15-cis-Octadecatrienoate; 9-cis,12-cis,15-cis-Octadecatrienoic acid; a-Linolenate; a-Linolenic acid; ALA; All-cis-9,12,15-Octadecatrienoate; All-cis-9,12,15-Octadecatrienoic acid; alpha-Linolenate; alpha-Linolenic acid; cis,cis,cis-9,12,15-Octadecatrienoate; cis,cis,cis-9,12,15-Octadecatrienoic acid; cis-9,12,15-Octadecatrienoate; cis-9,12,15-Octadecatrienoic acid; cis-delta(9,12,15)-Octadecatrienoic acid; Industrene 120; Linolenate; Linolenic acid; α-Linolenate; α-Linolenic acid; α-linolenic acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 09111401172D          

 24 25  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  1  0  0  0
 11  7  1  0  0  0  0
 12  2  1  6  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4813

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(CC1=CC(O)=C(O)C=C1)[C@]([H])(C)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+

> <INCHI_KEY>
InChIKey=HCZKYJDFEPMADG-TXEJJXNPNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82730180484512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
302.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.758522743999999

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
302.3649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.808299093340917

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206546692580925

> <JCHEM_PKA_STRONGEST_BASIC>
-6.25042985340511

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
86.61899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
masoprocol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4813

> <NAME>
Masoprocol

> <CAS>
500-38-9

> <SYNONYMS>
1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethyl-Butane; 2,3-Bis(3,4-dihydroxyphenylmethyl)butane; 4, 4'-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol); 4,4'- (2,3-Diemthyltetramethylene)-diPyrocatechol; 4,4'-(2, 3-Dimethyltetramethylene)dipyrocatechol; 4,4'-(2,3-Dimethyl-1,4-Butanediyl)bis(pyrocatechol); 4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1, 2-Benzenediol; 4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol; Actinex; CHX 100; CHX-100; Dihydro-Dinorguaiaretic acid; Dihydro-Norguaiaretic acid; Dihydronorguaiaretic acid; erythro-Nordihydroguaiaretic acid; Masoprocolum; Meso-1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane; Meso-2,3-bis(3,4-dihydroxyphenylmethyl)butane; Meso-4,4'-(2,3-dimethyl-1,4-butanediyl)bis(pyrocatechol); Meso-4,4'-(2,3-dimethyltetramethylene)dipyrocatechol; Meso-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol; Meso-beta,gamma-dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butan; Meso-ndga; Meso-nordihydroguaiaretic acid; NDGA; Nordihydroguaiaretic acid; Nordihydroguairaretic acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Antineoplastic Agent; Cyclooxygenase Inhibitor; Antioxidant; Metabolite; Synthetic Compound; Lipoxygenase Inhibitor

$$$$

  Mrv0541 09111401172D          

 20 19  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
T3D4814

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=RLGQACBPNDBWTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08453341159004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.331176769

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H42N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadecyltrimethylazanium

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.686555843861588

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MASS>
284.5429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
104.98729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl-trimethyl-ammonium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4814

> <NAME>
Cetyl-Trimethyl-Ammonium

> <CAS>
57-09-0

> <TYPES>
Organic Compound; Antiseptic Agent; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

 14 16  0  0  0  0            999 V2000
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4815

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=C(N=C1)C1=C(C=CC=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

> <INCHI_KEY>
InChIKey=DGEZNRSVGBDHLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.25720707924775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
180.068748266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-phenanthroline

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.2885551266666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
180.2053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.79590425697476

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
53.9006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4815

> <NAME>
1,10-Phenanthroline

> <CAS>
66-71-7

> <TYPES>
Organic Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

 29 30  0  0  0  0            999 V2000
    3.6829   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.6480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 17  1  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  3  0  0  0  0
 24 13  1  4  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4818

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(O)=NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

> <INCHI_KEY>
InChIKey=LKJPYSCBVHEWIU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.97314854625697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.061040456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14F4N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanimidic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.2151265840934053

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
430.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42243165320695

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.921270285308891

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03585585998524743

> <JCHEM_POLAR_SURFACE_AREA>
110.75

> <JCHEM_REFRACTIVITY>
97.34460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicalutamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4818

> <NAME>
Bicalutamide

> <CAS>
90357-06-5

> <SYNONYMS>
Casodex

> <TYPES>
Organic Compound; Nitrile; Organofluoride; Ether; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4819

> <DATABASE_NAME>
t3db

> <SMILES>
C1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2

> <INCHI_KEY>
InChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.380302792307479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
116.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indene

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.7017097003333337

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
116.1598

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.11316497402911

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.0558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4819

> <NAME>
Indene

> <CAS>
95-13-6

> <TYPES>
Organic Compound; Plastic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

 32 35  0  0  1  0            999 V2000
    5.9957   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 17 20  1  6  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  6  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  6  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 25 21  1  4  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 14 28  1  6  0  0  0
 15 29  1  1  0  0  0
 16 30  1  1  0  0  0
 17 31  1  1  0  0  0
 18 32  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4820

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])N=C(O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

> <INCHI_KEY>
InChIKey=DBEPLOCGEIEOCV-WSBQPABSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.030584809192966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.277678406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,10S,11S,14S,15S)-N-tert-butyl-5-hydroxy-2,15-dimethyl-6-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,5-diene-14-carboximidic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.970226779963408

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MASS>
372.5441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.9349049999710255

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861557822967068

> <JCHEM_PKA_STRONGEST_BASIC>
6.234916761422814

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
109.23939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
finasteride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4820

> <NAME>
Finasteride

> <CAS>
98319-26-7

> <SYNONYMS>
(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide; Chibro-proscar; Finasterida; Finasteridum; Finastid; Finpecia; Propecia; Proscar; Prostide

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Food Toxin; Metabolite; Skin and Mucous Membrane Agent; Synthetic Compound; 5-alpha Reductase Inhibitor

$$$$

  Mrv0541 09111401182D          

 28 30  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  2  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_ID>
T3D4821

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

> <INCHI_KEY>
InChIKey=LGLFFNDHMLKUMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45165224127963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.243424395

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C25H30N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.3955111288615885

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
372.5253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.826430924312215

> <JCHEM_POLAR_SURFACE_AREA>
9.49

> <JCHEM_REFRACTIVITY>
146.0039

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gentian violet

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4821

> <NAME>
Gentian Violet

> <CAS>
14426-25-6

> <SYNONYMS>
Crystal Violet; Crystal violet carbocation; Crystal violet ion(1); Crystal violet(1+); Gentian violet; Gentian violet carbocation; Gentian violet cation; Gentian violet(1+); Methyl Violet 10B; Pyoctanin; Pyoctanine

> <TYPES>
Organic Compound; Amine; Drug; Anti-Infective Agent, Local; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4826

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

> <INCHI_KEY>
InChIKey=YCOXTKKNXUZSKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.912514059958248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylphenol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.696523273

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
122.1644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46535691814138

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436329497986933

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.121300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4826

> <NAME>
3,4-Dimethylphenol

> <CAS>
95-65-8

> <SYNONYMS>
1,2,4-Xylenol; 1,2-Dimethyl-4-hydroxybenzene; 1,3,4-Xylenol; 1-Hydroxy-3, 4-dimethylbenzene; 1-Hydroxy-3,4-dimethylbenzene; 3, 4-Xylenol; 3,4-Dimethyl phenol; 3,4-Dimethyl-Phenol; 3,4-Xylenol; 3,4-Xylenol, 8CI; 4,5-Dimethylphenol; 4-Hydroxy-1,2-dimethylbenzene; 4-Hydroxy-O-xylene; Asym-O-Xylenol; FEMA 3596

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401182D          

 33 35  0  0  1  0            999 V2000
   -0.8033    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  6  0  0  0
 19  8  1  1  0  0  0
 19 11  1  0  0  0  0
 20  6  1  6  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  6  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 13 24  1  6  0  0  0
 25 14  2  0  0  0  0
 15 26  1  6  0  0  0
 22 27  1  1  0  0  0
 28 12  1  0  0  0  0
 17 28  1  6  0  0  0
 29 19  1  0  0  0  0
 29 21  1  0  0  0  0
 13 30  1  6  0  0  0
 15 31  1  1  0  0  0
 16 32  1  1  0  0  0
 17 33  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4827

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CCC(C)(C)[C@]2([H])[C@]([H])(O)[C@]([H])(OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]12C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1

> <INCHI_KEY>
InChIKey=OHCQJHSOBUTRHG-KGGHGJDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26491797735921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
410.230453442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H34O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3561156043333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
410.5012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.749940124480524

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565541294205875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791749004319144

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
104.46809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forskolin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4827

> <NAME>
Forskolin

> <CAS>
64657-11-0 and 66575-29-9

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09111401182D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4828

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)

> <INCHI_KEY>
InChIKey=ZJXZSIYSNXKHEA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.819290562391455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
126.008195224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyphosphonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.2853351453333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
126.0483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.8273333510288055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8043155661586594

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
23.882800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl dihydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4828

> <NAME>
Ethylphosphate

> <CAS>
78-40-0

> <SYNONYMS>
Ethyl phosphate; Ethylphosphic acid; Mono-Ethyl phosphate; O-Ethyl dihydrogen phosphate; O-Phosphoric acid triethyl ester; Phosphoric acid monoethyl ester

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

 10  9  0  0  1  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4829

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(CCCCC)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1

> <INCHI_KEY>
InChIKey=VSMOENVRRABVKN-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.37274839083725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
128.120115134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oct-1-en-3-ol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.4854761693333334

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
128.212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.487640160517568

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7107061937896155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.1698

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oct-1-en-3S-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4829

> <NAME>
1-Octen-3-Ol

> <CAS>
3391-86-4

> <TYPES>
Organic Compound; Food Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09111401182D          

 12 13  0  0  0  0            999 V2000
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2 12  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4830

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12NC(O)=N[C@]1([H])N=C(O)N2

> <INCHI_IDENTIFIER>
InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+

> <INCHI_KEY>
InChIKey=VPVSTMAPERLKKM-XIXRPRMCNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.125199177918407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
142.049075456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3as,6as)-1H,3aH,6H,6aH-[1,3]diazolo[4,5-d]imidazole-2,5-diol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
0.165626104

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
142.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.702115331718557

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.89378172888391

> <JCHEM_PKA_STRONGEST_BASIC>
1.8006306216738075

> <JCHEM_POLAR_SURFACE_AREA>
89.24000000000001

> <JCHEM_REFRACTIVITY>
30.483599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3as,6as)-1H,3aH,6H,6aH-[1,3]diazolo[4,5-d]imidazole-2,5-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4830

> <NAME>
Glycoluril

> <CAS>
496-46-8

> <TYPES>
Organic Compound; Amine; Amide; Dye; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

 19 18  0  0  0  0            999 V2000
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4833

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

> <INCHI_KEY>
InChIKey=DOOTYTYQINUNNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.830255089552697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.120902994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.18541857999999972

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
276.283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.68953824530732

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818970937517243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190181588347824

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
64.177

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethyl citrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4833

> <NAME>
Triethyl citrate

> <CAS>
77-93-0

> <SYNONYMS>
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester; 2-Hydroxy-1,2,3-propanetricarboxylic acid, triethyl ester; Citric acid, triethyl ester; Citroflex 2; Crodamol TC; E1505; Ethyl citrate; Ethyl citrate, citric acid triethyl ester; Eudraflex; FEMA 3083; Hydagen c.a.t; Hydragen cat; TEC; Triaethylcitrat; Triethyl 2-hydroxy-1,2,3-propanetricarboxylate; Triethyl citrate (NF); Triethyl citric acid; Triethylester kyseliny citronove; Uniflex tec; Uniplex 80

> <TYPES>
Organic Compound; Solvent; Ether; Ester; Food Toxin; Flavouring Agent; Plastic; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401182D          

 10 12  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
 10  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  8  4  1  0  0  0  0
  7  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4834

> <DATABASE_NAME>
t3db

> <SMILES>
C1N2CN3CN1CN(C2)C3

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

> <INCHI_KEY>
InChIKey=VKYKSIONXSXAKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.252930025529631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
140.106196404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decane

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
0.39213385666666695

> <ALOGPS_LOGS>
0.74

> <JCHEM_MASS>
140.1863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.87696536708769

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
36.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4834

> <NAME>
Metenamine

> <CAS>
100-97-0

> <SYNONYMS>
1,3,5,7-Tetraazaadamantane; 1,3,5,7-Tetraazatricyclo (3.3.1.1(3,7))decane; 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane; 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane hydroiodide; 1,3,5,7-Tetraazatricyclo(3.3.1.137)decane; 1,3,5,7-Tetraazatricyclo[3.3.1.1(3,7)]decane; 1,3,5,7-Tetraazatricyclo[3.3.1.13,7 ]decane; 1,3,5,7-Tetraazatricyclo[3.3.1.1~3,7~]decane; Aceto HMT; Aminoform; Aminoformaldehyde; Ammoform; Ammonioformaldehyde; Antihydral; Carin; Cystamin; Cystogen; Duirexol; E239; Ekagom h; Esametilentetramina; Formaldehyde-ammonia 6:4; Formamine; Formin; Formin (heterocycle); Formin (the heterocyclic compound); Grasselerator 102; H.m.t.; Herax UTS; Heterin; HEX; Hexa; Hexa (vulcanization accelerator); Hexa-flo-pulver; Hexaform; Hexaloids; Hexamethylamine; Hexamethylenamine; Hexamethylene tetramine; Hexamethyleneamine; Hexamethylenetetraamine; Hexamethylenetetramine; Hexamethylenetetramine (aliphatic); Hexamethylenetetramine, 8CI; Hexamethylenetetramine, acs; Hexamethylenetetramine-palladium chloride adduct; Hexamethylenetetraminum; Hexamethylentetramin; Hexamethylentetramine; Hexamethylentetraminum; Hexamine; Hexamine (heterocycle); Hexamine silver; Hexaminum; Hexasan; Hexilmethylenamine; HMT; HMTA; Mandelamine; Metenamina; Methamin; Methenamin; Methenamine; Methenamine silver; Methenaminum; Metramine; Naphthamine; Natasol fast orange GR salt; Nocceler H; Preparation af; Resotropin; S 4 (Heterocycle); Sanceler h; Silver methenamine; Tetraazaadamantane; Uramin; Uratrine; Urisol; Uritone; Uro-phosphate; Urodeine; Urotropin; Urotropine; Vesaloin; Vesalvine; Vulkacit H 30; Vulkacit H30; Xametrin; [16]-Adamazane, INN

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Preservative; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401182D          

 10  9  0  0  0  0            999 V2000
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4835

> <DATABASE_NAME>
t3db

> <SMILES>
OCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <INCHI_KEY>
InChIKey=GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.377970748380932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
149.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-1.8801365703333337

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
149.1882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.592488438551062

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115809304716329

> <JCHEM_PKA_STRONGEST_BASIC>
8.439073054943169

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
38.864999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4835

> <NAME>
Triethanolamine

> <CAS>
102-71-6

> <SYNONYMS>
2,2', 2''-Nitrilotriethanol; 2,2',2''-Nitrilotri-Ethanol; 2,2',2''-Nitrilotriethanol; 2,2',2''-Nitrilotris(ethanol); 2,2',2''-Nitrilotris-Ethanol; 2,2',2''-Nitrilotrisethanol; 2,2',2''-Nitrilotris[ethanol]; 2,2',2''-Trihydroxy-Triethylamine; 2,2',2''-Trihydroxytriethylamine; 2,2',2'-Nitrilotriethanol; 2,2',2'-Nitrilotris-Ethanol; 2,2',2-Nitrilotriethanol; 2,2',2-Nitrilotris(ethanol); 2,2',2Quot -Nitrilotriethanol; 2,2'2''-Nitrilotris-Ethanol; 2,2,2-Nitrilotriethanol; 637-39-8 (Unspecified hydrochloride); 7376-31-0 (Unspecified sulfate salt); 7376-31-0 (Unspecified sulphate salt); Alkano; Alkanolamine 244; BTB; Cerumenex; Daltogen; Ethanol, 2,2',2''-nitrilotris-, homopolymer; H3tea; Mobisy; Mobisyl; N(CH2CH2OH)3; Nitrilo-2,2',2''-triethanol; Nitrilo-2,2',2quot -triethanol; Nitrilotriethanol; Nitrilotris(ethanol); Poly(triethanolamine) ether; Sodium isa; Sterolamide; Sting-kill; Tea (amino alcohol); TEOA; Thiofaco T-35; Tri(hydroxyethyl)amine; Triaethanolamin-NG; Triethanolamin; Triethanolamin-NG; Triethanolamine condensate polymer; Triethanolamine homopolymer; Triethylolamine; Trihydroxyethylamine; Trihydroxytriethylamine; Tris(2-Hydroxyethyl) Amine; Tris(2-hydroxyethyl)amine; Tris(b-hydroxyethyl)amine; Tris(beta -hydroxyethyl)amine; Tris(beta-hydroxyethyl)amine; Tris(hydroxyethyl)amine; Trola; Trolamine; Trolamine (NF)

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401182D          

 16 16  0  0  0  0            999 V2000
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4836

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

> <INCHI_KEY>
InChIKey=IGFHQQFPSIBGKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.57544076539594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
220.18271539

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nonylphenol

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
5.739651203666668

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
220.3505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.306872691903164

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440784100452288

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.88810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nonylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4836

> <NAME>
4-Nonylphenol

> <CAS>
104-40-5

> <SYNONYMS>
4-N-Nonyl phenol; 4-N-Nonylphenol; 4-Nonyl-Phenol; 4-Tert-nonylphenol; Nonyl-Phenol; Nonylphenol; Nonylphenol (mixed); P -N -Nonylphenol; P-N-Nonylphenol; p-Nonyl-Phenol; P-Nonylphenol; P-Nonylphenol (endocrine disrupter); Para nonyl phenol; Para-nonylphenol; Phenol, nonyl derivs.; PPT

> <TYPES>
Organic Compound; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

 15 14  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4837

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(COC(C)=O)=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-

> <INCHI_KEY>
InChIKey=HIGQPQRQIQDZMP-FLIBITNWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.218197304963894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
196.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
2.9435087063333336

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
196.286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.33360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neryl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4837

> <NAME>
Geranyl acetate

> <CAS>
105-87-3

> <SYNONYMS>
(2E)-3,7-Dimethyl-2,6-octadienyl acetate; (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate; (E)-3,7-Dimethyl-2,6-octadien-1-yl acetate; (Z)-3,7-Dimethyl-2,6-octadienyl acetate; 1,6-Octadiene, 7-methyl-3-methylene-, acetylated; 1-Octanol, 3,7-dimethyl-, 1-acetate, tetradehydro deriv.; 1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv.; 2,6-Dimethyl-2,6-octadiene-8-yl acetate; 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-1-acetate(2E)-2,6-Octadien-1-ol; 3,7-Dimethyl-1-acetate(2Z)-2,6-Octadien-1-ol; 3,7-Dimethyl-2,6-octadien-1-ol acetate; 3,7-Dimethyl-acetate(2E)-2,6-Octadien-1-ol; 3,7-Dimethyl-acetate(2Z)-2,6-Octadien-1-ol; 3,7-Dimethyl-acetate(E)-2,6-Octadien-1-ol; 3,7-Dimethyl-acetatetrans-2,6-Octadien-1-ol; 3,7-Dimethyloctyl acetate, tetradehydro derivative; Acetic acid, geraniol ester; Acetic acid, geranyl ester; cis-3,7-Dimethyl-2,6-octadien-1-ol acetate; cis-3,7-Dimethyl-2,6-octadien-1-yl acetate; cis-3,7-Dimethyl-2,6-octadien-1-yl ethanoate; cis-Geranyl acetate; FEMA 2509; Geranyl acetate a; Geranyl acetic acid; Geranyl ethanoate; Meraneine; Nerol acetate (6CI); Neryl ethanoate; trans-2,6-Dimethyl-2,6-octadien-8-yl ethanoate; trans-3,7-Dimethyl-2,6-octadien-1-yl acetate; trans-3,7-Dimethyl-2,6-octadien-1-yl ethanoate; trans-3,7-Dimethyl-2,6-octadienyl acetate; Trans-geraniol acetate; Trans-geranyl acetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401182D          

 11 10  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4839

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=PQLMXFQTAMDXIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.15430213656237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
158.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl butanoate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.678570964666666

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
158.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03263939042117

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.062900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopentyl butanoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4839

> <NAME>
Isoamyl butyrate

> <CAS>
106-27-4

> <SYNONYMS>
3-Methyl-1-butyl butanoate; 3-Methylbutyl butanoate; 3-Methylbutyl butyrate; Butanoic acid, 3-methylbutyl ester; Butyric acid isoamylester; Butyric acid, isopentyl ester; Isoamyl butanoate; Isoamyl butylate; Isoamyl butyric acid; Isoamyl-N-butyrate; Isopentyl alcohol, butyrate; Isopentyl butanoate; Isopentyl butyrate; Isopentyl-N-butyrate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0416

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)15/h1-7H

> <INCHI_KEY>
InChIKey=VQOFJPFYTCHPTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.203283403591318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-2-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3',6-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0416

> <NAME>
2,3',6-Trichlorobiphenyl

> <CAS>
38444-76-7

> <SYNONYMS>
2,3',6-PCB; 2,3',6-Trichloro-1,1'-biphenyl; PCB 27

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4841

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=UEEJHVSXFDXPFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.496441263044256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
89.084063979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)ethan-1-ol

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.4999325463333331

> <ALOGPS_LOGS>
1.20

> <JCHEM_MASS>
89.1362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.594407934501302

> <JCHEM_PKA_STRONGEST_BASIC>
9.028747302274892

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
26.280399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylaminoethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4841

> <NAME>
Dimethylethanolamine

> <CAS>
108-01-0

> <SYNONYMS>
(2-Hydroxyethyl)dimethylamine; (CH3)2NCH2CH2OH; (dimethylamino)ethanol; 2-(Dimethylamino) ethanol; 2-(Dimethylamino)-1-ethanol; 2-(Dimethylamino)-Ethanol; 2-(Dimethylamino)ethanol; 2-(N,N-Dimethylamino)ethanol; 2-Dimethylamino; 2-Dimethylamino-Ethanol; 2-DIMETHYLAMINOETHANOL; 2-Dimethylaminoethanol; 2-Dwumetyloaminoetanolu; Amietol M 21; beta -(dimethylamino)ethanol; beta -(dimethylamino)ethyl alcohol; beta -dimethylaminoethyl alcohol; beta -hydroxyethyldimethylamine; beta-Dimethylaminoethyl alcohol; beta-Hydroxyethyldimethylamine; Bimanol; Dabco dmea; Deanol; Demanol; Demanyl; Dimethyl(2-hydroxyethyl)amine; Dimethyl(hydroxyethyl)amine; Dimethylaethanolamin; Dimethylaminoaethanol; Dimethylaminoethanol; Dimethylethanoiamine; Dimethylmonoethanolamine; DMAE; DMEA; Kalpur p; Liparon; N, N-Dimethyl(2-hydroxyethyl)amine; N, N-Dimethyl-N-(2-hydroxyethyl)amine; N, N-Dimethyl-N-(beta -hydroxyethyl)amine; N,N'-Dimethylethanolamine; N,N-Dimethyl(2-hydroxyethyl)amine; N,N-Dimethyl-2-aminoethanol; N,N-Dimethyl-2-hydroxyethylamine; N,N-Dimethyl-beta -hydroxyethylamine; N,N-Dimethyl-N-(2-hydroxyethyl)amine; N,N-Dimethyl-N-(beta -hydroxyethyl)amine; N,N-Dimethyl-N-(beta-hydroxyethyl)amine; N,N-Dimethyl-N-ethanolamine; N,N-Dimethylaminoethanol; N,N-Dimethylaminoethanol (dmae); N,N-Dimethylethanolamine; N-(2-Hydroxyethyl)dimethylamine; N-(Dimethylamino)ethanol; N-Benzyloxycarbonyl-L-tyrosine; N-CBZ-L-tyrosine; N-Dimethylaminoethanol; Norcholine; Phosphatidyl-N-dimethylethanolamine; Propamine a; Tegoamin dmea; Texacat dme; Tonibral; Toyocat -dma; Varesal

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401182D          

 12 11  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4843

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

> <INCHI_KEY>
InChIKey=WSWCOQWTEOXDQX-MQQKCMAXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.79696209314242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
112.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-hexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.4467979606666663

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
112.1265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.007006715873307

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
33.283500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4843

> <NAME>
(2E,4E)-2,4-Hexadienoic acid

> <CAS>
110-44-1

> <SYNONYMS>
(2-butenylidene)-Acetic acid; (2-Butenylidene)acetic acid; (2e,4e)-2,4-Hexadienoate; (2e,4e)-2,4-Hexadienoic acid; (2E,4E)-hexa-2,4-dienoic acid; (E,E)-1,3-Pentadiene-1-carboxylic acid; (E,E)-2,4-Hexadienoic acid; (e,e)-Sorbic acid; 1,3-Pentadiene-1-carboxylic acid; 2, 4-Hexadienoic acid potassium salt; 2,4-Hexadienoic acid; 2-Propenylacrylic acid; 2E,4E-Hexadienoic acid; Acidum sorbicum; alpha-trans-gamma-trans-Sorbic acid; alpha-trans-Laquo gammaRaquo -trans-sorbic acid; Crotylidene acetic acid; Crotylidene-Acetic acid; FEMA 3921; Hexa-2,4-dienoic acid; Hexadienic acid; Hexadienoic acid; Hexadienoic acid, (e,e); Hexadienoic acid1,3-pentadiene-1-carboxylic acid; Panosorb; Preservastat; Sorbic acid; Sorbic acid (NF); Sorbic acid, potassium salt; Sorbistat; trans,trans-2,4-Hexadienoic acid; Trans,trans-sorbic acid; trans-trans-2,4-Hexadienoic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Preservative; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401182D          

  7  6  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4844

> <DATABASE_NAME>
t3db

> <SMILES>
O=CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

> <INCHI_KEY>
InChIKey=SXRSQZLOMIGNAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.371538436998893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedial

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.271146807

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
100.1158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.398588852652598

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.708455628657763

> <JCHEM_PKA_STRONGEST_BASIC>
-6.64356059914952

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
26.287200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaraldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4844

> <NAME>
Glutaral

> <CAS>
111-30-8

> <SYNONYMS>
1,3-Diformyl propane; 1,3-Diformylpropane; 1,5-Pentanedial; 1,5-Pentanedione; Aldehyd glutarowy; Aldesan; Aldesen; Alhydex; Aqucar; Bactron K31; Cidex; Cidex 7; Coldcide-25 microbiocide; Dioxopentane; Diswart; Gludesin; Glutaclean; Glutaral(usan); Glutaral, INN, USAN; Glutaraldehyd; Glutaraldehyde; GLUTARALDEHYDE, 25% SOLN; Glutaralum; Glutardialdehyde; Glutarex 28; Glutaric acid dialdehyde; Glutaric aldehyde; Glutaric dialdehyde; Glutarol; Glutarol-1,5-pentanedial; Gluteraldehyde; Glutural; Hospex; Novaruca; Pentane-1,5-dial; Pentanedial, homopolymer; Poly(glutaraldehyde); Polyglutaraldehyde; Potentiated acid glutaraldehyde; Protectol GDA, GT 50; PTD; Relugan GT; Relugan GT 50; Relugan GTW; Sonacide; Sporicidin; Sterihyde; Sterihyde L; Ucarcide; Ucarcide 225; Ucarcide 250; Ucarset; Veruca-sep; Verucasep; Virsal

> <TYPES>
Organic Compound; Aldehyde; Fertilizer; Food Toxin; Metabolite; Preservative; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

  7  6  0  0  0  0            999 V2000
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4845

> <DATABASE_NAME>
t3db

> <SMILES>
OCCNCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <INCHI_KEY>
InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.508752522242597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
105.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.5730824956666665

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
105.1356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.903482663910026

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.300873044120795

> <JCHEM_PKA_STRONGEST_BASIC>
9.257814453689106

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
27.278

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4845

> <NAME>
Diethanolamine

> <CAS>
111-42-2

> <SYNONYMS>
2,2'-Dihydroxydiethylamine; 2,2'-Iminobis; 2,2'-Iminobisethanol; 2,2'-Iminodi-1-ethanol; 2,2'-Iminodiethanol; 2,2'Iminobisethanol; 2-(2-Hydroxyethylamino)ethanol; 2-[(2-Hydroxyethyl)amino]ethanol; Aliphatic amine; Bis(2-hydroxyethyl)amine; Bis(2-hydroxyethyl)tallow amine oxide; Bis(hydroxyethyl)amine; Bis-2-hydroxyethylamine; DEA; Di(2-hydroxyethyl)amine; Di(beta-hydroxyethyl)amine; Diaethanolamin; Diethanolamin; Diethylolamine; Dihydroxyethyl tallowamine oxide; Diolamine; H2dea; Iminodiethanol; N,N'-Iminodiethanol; N,N-Bis(2-hydroxyethyl)amine; N,N-Di(hydroxyethyl)amine; N,N-Diethanolamine; Niax DEOA-LF

> <TYPES>
Organic Compound; Solvent; Amine; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401192D          

 15 14  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4846

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3

> <INCHI_KEY>
InChIKey=UQDUPQYQJKYHQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.87640285764207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
214.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl dodecanoate

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
4.624202173666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
214.3443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.4487

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl laurate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4846

> <NAME>
Methyl dodecanoate

> <CAS>
111-82-0

> <SYNONYMS>
Dodecanoic acid, methyl ester; FEMA 2715; Lauric acid methyl ester; Lauric acid, methyl ester; Metholene 2296; METHYL DODECANOATE, 99.8%; Methyl dodecanoic acid; Methyl dodecylate; Methyl laurate; Methyl laurinate; Methyl N-dodecanoate; Stepan C40; Uniphat A40; Uniphat A40 IN 511

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Natural Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 13 12  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4847

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

> <INCHI_KEY>
InChIKey=FRPZMMHWLSIFAZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77572084328257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
184.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undec-10-enoic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.7297514663333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
184.2753

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desenex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4847

> <NAME>
Undecylenic acid

> <CAS>
112-38-9

> <SYNONYMS>
10-Hendecenoic; 10-Hendecenoic acid; 10-Henedecenoic acid; 10-Undecylenic acid; 9-Undecenoic acid; 9-Undecylenic acid; Cruex; Declid; Desenex; FEMA 3247; N-Undecylenic acid; N-UNDECYLENIC ACID (10-1); Omega-Hendecenoic acid; Omega-Undecenoic acid; Renselin; Sevinon; Undec-10-enoic acid; UNDECEN-10-ACID-1; Undecenoic acid; Undecyl-10-enic acid; Undecylenate; Undecylenenic acid; Undecylenic acid, USAN; Undecylenic acids; Zinc undecylenate (undecylenic acid)

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401192D          

 11 11  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4848

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

> <INCHI_KEY>
InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.982038591572135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
152.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.3231574583333336

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
152.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.722685015540604

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287418929758233

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl salicylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4848

> <NAME>
Methyl 2-hydroxybenzoate

> <CAS>
119-36-8

> <SYNONYMS>
2-(Methoxycarbonyl)phenol; 2-Carbomethoxyphenol; 2-Hydroxybenzoic acid methyl ester; Benzoic acid, 2-hydroxy-, methyl ester; FEMA 2745; Methyl 2-hydroxybenzoic acid; Methyl ester 2-hydroxy-benzoic acid; Methyl O-hydroxybenzoate; Methyl salicylate, 8CI; O-Hydroxybenzoic acid, methyl ester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09111401192D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4849

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(O)C=CC(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <INCHI_KEY>
InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.817385166478973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
152.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.224511573333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
152.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.807246236597697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895506955382694

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
41.0861

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4849

> <NAME>
Vanillin

> <CAS>
121-33-5

> <SYNONYMS>
2-Methoxy-4-formylphenol; 3-Methoxy-4-hydroxybenzaldehyde; 4-Formyl-2-methoxyphenol; 4-hydroxy 3-methoxybenzaldehyde; 4-Hydroxy-3-methoxy-benzaldehyde; 4-Hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin; 4-Hydroxy-3-methoxybenzaldehyde; 4-Hydroxy-5-methoxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; Lioxin; M-Methoxy-p-hydroxybenzaldehyde; Methyl-Protocatechualdehyde; Methylprotcatechuic aldehyde; Methylprotocatechuic aldehyde; Oleo-Resins vanilla; Oleo-Resins vanilla-bean; Oleoresin vanilla; P-Hydroxy-m-methoxybenzaldehyde; P-Vanillin; Propenylguaethol; Protocatechualdehyde 3-methyl ether; trans-2-Ethoxy-5-(1-propenyl)phenol; Vanilin; Vaniline; Vanilla; Vanilla oleoresin; Vanillaldehyde; Vanillic aldehyde; Vanillin (3-methoxy-4-hydroxy- benzaldehyde); Vanillin (natural); Vanillin (NF); Vanillin sodium salt; Vanilline; Zimco

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4850

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=ZTHYODDOHIVTJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.208238302087423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
212.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.9453571646666665

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
212.1993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285152159093064

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109865885936056

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548890456901586

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
53.29860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl gallate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4850

> <NAME>
Propyl gallate

> <CAS>
121-79-9

> <SYNONYMS>
3,4,5-Trihydroxybenzene-1-propylcarboxylate; 3,4,5-Trihydroxybenzoic acid N-propyl ester; 3,4,5-Trihydroxybenzoic acid propyl ester; 3,4,5-Trihydroxybenzoic acid, propyl ester; Benzoic acid, 3,4,5-trihydroxy-, propyl ester; E310; FEMA 2947; Gallate, propyl; Gallic acid N-propyl ester; Gallic acid propyl ester; Gallic acid, propyl ester; N-Propyl 3,4,5-trihydroxybenzoate; N-Propyl ester of 3,4,5-trihydroxybenzoic acid; N-Propyl gallate; N-Propyl-3,4,5-Trihydroxybenzoate; N-Propyl-gallate; Nipa 49; Nipagallin p; Nipanox S 1; PG; Pro gallin p; Progallin p; Propyl 3,4,5-trihydroxybenzoate; Propyl galiate; Propyl gallate (NF); Propyl gallic acid; Propylester kyseliny gallove; Sustane PG; Tenox PG

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound; Food Additive

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0417

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=BZTYNSQSZHARAZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.7571477117231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-1-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4'-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0417

> <NAME>
2,4,4'-Trichlorobiphenyl

> <CAS>
7012-37-5

> <SYNONYMS>
2,4,4'-PCB; 2,4,4'-Trichloro-1,1'-biphenyl; 2,4,4'-Trichlorobiphenyl solution; 4,2',4'-Trichlorobiphenyl; PCB 28

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401192D          

  9  8  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4851

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=MLFHJEHSLIIPHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.177509520567913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
130.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl acetate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.533466452666667

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
130.1849

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993831859009882

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.83500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
banana oil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4851

> <NAME>
Isopentyl acetate

> <CAS>
123-92-2

> <SYNONYMS>
1-Butanol, 3-methyl-, 1-acetate; 1-Butanol, 3-methyl-, acetate; 3-Methyl butyl ester acetic acid; 3-Methyl-1-butanol acetate; 3-Methyl-1-butanol, acetate; 3-Methyl-1-butanyl acetate; 3-Methyl-1-butyl acetate; 3-Methylbutyl acetate; 3-Methylbutyl ethanoate; FEMA 2055; Isoamyl acetate; Isoamyl ethanoate; Isopentyl acetic acid; Isopentyl ethanoate

> <TYPES>
Organic Compound; Solvent; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401192D          

 16 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4853

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C1C(C)=CCCC1(C)C)=C(\C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

> <INCHI_KEY>
InChIKey=JRJBVWJSTHECJK-PKNBQFBNNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.962797386061098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
206.167065326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.714831984333335

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
206.3239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.70086228673985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.846295705534975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.4458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4853

> <NAME>
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

> <CAS>
127-51-5

> <SYNONYMS>
3-Methyl-a-ionone; Cetone alpha; FEMA 2714; Isomethyl-a-ionone

> <TYPES>
Organic Compound; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401192D          

 32 32  0  0  0  0            999 V2000
   -7.5906    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065    7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    8.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5395    8.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    9.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    7.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    9.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    7.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31  9  1  0  0  0  0
 32 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4854

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OCC(O)C1OCC(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+

> <INCHI_KEY>
InChIKey=NWGKJDSIEKMTRX-MDZDMXLPNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.79611900185465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
428.31378914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H44O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.879954299333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
428.6026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.472613395945103

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74629378056699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.522596966141043

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.80349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monooleate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4854

> <NAME>
Sorbitan oleate

> <CAS>
1338-43-8

> <SYNONYMS>
Arlacel; E494; NSC 406239; Sorbester P17; Sorbitan monooleate; Sorbitan monooleate (NF); Sorbitan monooleate, BAN, USAN; Sorbitan oleate, INN; Sorbitan oleic acid; Span 80

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 14 14  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4855

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

> <INCHI_KEY>
InChIKey=WFJIVOKAWHGMBH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.978834395187228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hexylbenzene-1,3-diol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.102379887

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MASS>
194.2701

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.910620947081043

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552104799647893

> <JCHEM_PKA_STRONGEST_BASIC>
-5.620601061009045

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
58.06600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxana

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4855

> <NAME>
Hexylresorcinol

> <CAS>
136-77-6

> <SYNONYMS>
1,3-Dihydroxy-4-hexylbenzene; 1,3-Dihydroxy-4-N-hexylbenzene; 1-(2',4'-Dihydroxyphenyl)hexane; 1-(2,4-Dihydroxyphenyl)hexane; 4-(1-Hexyl)resorcinol; 4-Hexyl-1,3-dihydroxybenzene; 4-Hexyl-benzenediol; 4-Hexylbenzene-1,3-diol; 4-Hexylresorcine; 4-Hexylresorcinol, 8CI; 4-N-Hexylresorcinol; Adrover; Antascarin; Ascaricid; Ascarinol; Ascaryl; Caprokol; Everfresh; Gelovermin; Hexylresorcin; Hexylresorcinol, BAN, USAN; Hidesol; Mycoderm; Oxana; p-Hexylresorcinol; Prensol

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 10 11  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4857

> <DATABASE_NAME>
t3db

> <SMILES>
SC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <INCHI_KEY>
InChIKey=YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
16.922376554879875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
166.986340545

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-benzothiazole-2-thiol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.89092895

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
167.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.458218464325569

> <JCHEM_PKA_STRONGEST_BASIC>
1.2574663278934797

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
44.6118

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rokon

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4857

> <NAME>
2(3H)-Benzothiazolethione

> <CAS>
149-30-4

> <SYNONYMS>
1,3-Benzothiazol-2-yl hydrosulfide; 1,3-Benzothiazole-2-thiol; 155-04-4 (Zinc salt); 2(3h)-Benzothiazolethione, Potassium Salt; 2-Benzothiazolethiol; 2-Benzothiazolethione; 2-Benzothiazolinethione; 2-Benzothiazolyl mercaptan; 2-MBT; 2-Mercapto-Benzothiazole; 2-Mercaptobenzothiazole; 2-Mercaptobenzothiazole (2-MBT); 2-Mercaptobenzothiazole (in liquid mixtures); 2-Mercaptobenzthiazole; 2-Mercptobenzothiazole; 2-Merkaptobenzotiazol; 2-Merkaptobenzthiazol; 2-Thiobenzothiazole; 4162-43-0 (Copper(+2) salt); 7778-70-3 (Potassium salt); Accel M; Accelerator M; Accelerator mercapto; Benzothiazole-2-thiol; Benzothiazole-2-thione; Benzothiazolethiol; Captax; Captax, bismuth(+3) salt; Captax, cobalt(+2) salt; Captax, copper(+2) salt; Captax, lead(+2) salt; Captax, mercury (+2) salt; Captax, potassium salt; Captax, silver(+1) salt; Captax, sodium salt; Captax, zinc salt; Dermacid; Drmacid; Ekagom g; Kaptaks; Kaptax; MBT, captax; Mebetizol; Mebetizole; Mebithizol; Mercapto-Benzothiazole; Mercaptobenzothiazol; Mercaptobenzothiazole; Mercaptobenzthiazole; Mertax; Nocceler m; Nuodeb 84; Nuodex 84; Pennac MBT; Pennac MBT powder; Perkacit MBT; Pneumax MBT; Rokon; Rotax; Royal MBT; Soxinol m; Sulfadene; Thiot ax; Thiotax; Vulkacit m; Vulkacit m, vulkacit merkapto/c; Vulkacit mercapto; Vulkacit mercapto/c

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401192D          

 12 12  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4859

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=C(O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

> <INCHI_KEY>
InChIKey=BGNXCDMCOKJUMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380950201320474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butylbenzene-1,4-diol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.911171443333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
166.217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968684859019206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94162538513359

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448969774144193

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.685700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butylhydroquinone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4859

> <NAME>
2-tert-Butyl-1,4-benzenediol

> <CAS>
1948-33-0

> <SYNONYMS>
2-(1,1-Dimethylethyl)-1,4-Benzenediol; 2-(1,1-Dimethylethyl)-1,4-benzenediol, 9CI; 2-(1,1-Dimethylethyl)benzene-1,4-diol; 2-t-Butyl-1,4-benzenediol; 2-t-Butylhydroquinone; 2-Tert-Butyl(1,4)hydroquinone; 2-Tert-butyl-1,4-benzenediol; 2-Tert-butylbenzene-1,4-diol; 2-Tert-Butylhydroquinone; 2-Tertiary-butylhydroquinone; Banox 20BA; Eastman MTBHQ; EYK; Mono-tert-butylhydroquinone; Mono-tertiarybutylhydroquinone; Monotertiary butyl hydroquinone; MTBHQ; Sustane; Sustane TBHQ; T-BHQ; T-Butyl hydroquinone; t-Butyl-Hydroquinone; T-Butylhydroquinone; TBHQ; Tenox 20; Tenox TBHO; Tenox TBHQ; Tenox TBHQTBHQ; Tert-Butyl-1,4-benzenediol; Tert-butyl-Hydroquinone; Tert-butylhydrochinone; Tert-Butylhydroquinone; Tertiary-butylhydroquinone

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 30 32  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  2  0  0  0  0
 29 24  2  0  0  0  0
 30 17  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4860

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=C(C)C=C1\N=N\C1=C(O)C=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

> <INCHI_KEY>
InChIKey=UQWIHFJXDRNUDP-FMQUCBEESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
43.415681777380996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
452.034806878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N2O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-5-[(E)-2-(2-methoxy-5-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.4377221091803605

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
452.458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.380663279106824

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.95184174708408

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6991560359944682

> <JCHEM_POLAR_SURFACE_AREA>
162.92

> <JCHEM_REFRACTIVITY>
111.55749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-[(E)-2-(2-methoxy-5-methyl-4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4860

> <NAME>
Allura red AC

> <CAS>
25956-17-6

> <SYNONYMS>
6-Hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-2-naphthalenesulfonic acid, 9CI; Allura Red; Allura red ac; Allura red ac dye; C.I. 16035; C.I. Food Red 17; Curry red; E129; FD & C Red no. 40; FD and C Red No. 40; FD&C RED NO. 40; Food Red 17; Food Red No. 40; Red No. 40

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Dye; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 10 11  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4861

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
InChIKey=DMSMPAJRVJJAGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.542416528699942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
151.009184477

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NOS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-benzothiazol-3-ol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.3293343296666666

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
151.186

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.782795988746868

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14114650243406734

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
40.5277

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzisothiazolinone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4861

> <NAME>
1,2-Benzisothiazol-3(2H)-one

> <CAS>
2634-33-5

> <SYNONYMS>
1,2-Benzisothiazolin-3-one; 1,2-Benzisothiazoline-3-one; 1,2-Benzisothiazolinone; 2-Thiobenzimide; Benzisothiazolone; Benzo[D]isothiazol-3-one; C7H5NOS; IPX; Proxan; Proxel; Proxel PL

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0418

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=VGVIKVCCUATMNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.566748130051568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trichloro-5-phenylbenzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0418

> <NAME>
2,4,5-Trichlorobiphenyl

> <CAS>
15862-07-4

> <SYNONYMS>
2,4,5-PCB; 2,4,5-Trichloro-1,1'-biphenyl; 2,4,5-Trichloro-1,1-biphenyl; 5-Trichloro-biphenyl; 5-Trichlorobiphenyl; PCB 29

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204152D          

 14 13  0  0  0  0            999 V2000
    0.9941   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.2076    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -1.0191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.3561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.7525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0038

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)SCCSCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

> <INCHI_KEY>
InChIKey=DOFZAZXDOSGAJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.472036803769093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.028478434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H19O2PS3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.0289055800000004

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
274.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
74.1199

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl [2-(ethylsulfanyl)ethyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0038

> <NAME>
Disulfoton

> <CAS>
298-04-4

> <SYNONYMS>
Di-syston; Disipton; Disulfoton mixture; Disyston FE-10; Disystox; Dithiodemeton; Dithiosystox; Dution; Ekatin TD; Ekatine; Ethyl thiometon; Ethylthiodemeton; Ethylthiometon; Ethylthiometon b; Glebofos; Insyst-d; O,O-Diaethyl-S-(2-aethylthio-aethyl)-dithiophosphat; O,O-diethyl 2-(ethylthio)ethyl dithiophosphate; O,O-Diethyl 2-ethylthioethyl phosphorodithioate; O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate; O,O-Diethyl S-(2-(ethylthio)ethyl)phosphorodithioate; O,O-Diethyl S-(2-eththioethyl) phosphorodithioate; O,O-Diethyl S-(2-eththioethyl) thiothionophosphate; O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate; O,O-Diethyl S-2-(ethylthio)ethyl phosphorodithioate; O,O-Diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate; O,O-Diethyl S-[2-(Ethylthio)ethyl] dithiophosphate; O,O-Diethyl S-[2-(ethylthio)ethyl] phosphorodithioate; O,o-diethyl-s-ethylmercapto-ethyl dithiophosphate; O,O-Ethyl S-2(ethylthio)ethyl phosphorodithioate; S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate; Solvigran; Solvirex; Thiodemeton; Thiodemetron

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Ether; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401192D          

 29 29  0  0  0  0            999 V2000
    0.3705   -2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    0.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    4.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -2.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -1.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    3.6819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -2.5056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8700    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 13  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  CHG  2  28   1  29   1
M  END
> <DATABASE_ID>
T3D4862

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].OC1=C(\N=N\C2=CC=C(C=C2)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/b18-17+;;

> <INCHI_KEY>
InChIKey=OIQPTROHQCGFEF-QIKYXUGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
38.612893474424254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
453.987034318

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C16H12N2Na2O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.7246329690416761

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
454.384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3942775286324034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4021717481795744

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913006856786501

> <JCHEM_POLAR_SURFACE_AREA>
153.69

> <JCHEM_REFRACTIVITY>
100.05309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4862

> <NAME>
Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate

> <CAS>
2783-94-0

> <SYNONYMS>
1351 Yellow, disodium salt; 1899 Yellow, disodium salt; Acid Food Yellow 3, disodium salt; Alabaster No. 3, disodium salt; C.I. Food Yellow 3, disodium salt; Canacert sunset yellow FCF, disodium salt; Certicol sunset yellow CFS, disodium salt; Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid; Disodium 6-hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulfonate; Disodium 6-hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulfonic acid; FD and C Yellow No. 6, disodium salt; Food Yellow No. 5, disodium salt; HD sunset yellow FCF, disodium salt; Hexacol sunset yellow FCF, disodium salt; Maple sunset yellow FCF, disodium salt; Sun yellow, disodium salt; Sunset Yellow 6, disodium salt; Twilight yellow, disodium salt; Yellow No. 6, disodium salt

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Dye; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 17 16  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4863

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

> <INCHI_KEY>
InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.38073557495652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
242.26096571

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H34O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecan-1-ol

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
6.140145926

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MASS>
242.4406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
77.34689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl alcohol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4863

> <NAME>
1-Hexadecanol

> <CAS>
36653-82-4

> <SYNONYMS>
1-Cetanol; 1-Hexadecyl alc; 1-Hexadecyl alcohol; 1-Hexanedecanol; 1-Hydroxyhexadecane; 16-Hexadecanol; Adol; Adol 52; Adol 52 NF; Adol 52NF; Adol 54; Alcohol C-16; Aldol 54; Alfol 16; Atalco C; C16 alcohol; Cachalot C-50; Cachalot C-50 NF; Cachalot C-51; Cachalot C-52; Ceraphyl ICA; Cetaffine; Cetal; Cetalol CA; Cetanol; Cetostearyl alcohol; Cetyl alcohol; Cetyl alcohol NF; Cetylic alcohol; Cetylol; Crodacol C; Crodacol C70; Crodacol C95NF; Crodacol-CAS; Crodacol-CAT; Cyclal cetyl alcohol; Dehydag wax 16; Dytol F-11; Elfacos C; Epal 16NF; Ethal; Ethol; Eutanol G16; Exxal 16; Fancol CA; Fatty alcohol; Hexadecan-1-ol; Hexadecanol; Hexadecanol NF; Hexadecyl alcohol; Hyfatol; Hyfatol 16; Isocetyl alcohol; Isohexadecanol; Isohexadecyl alcohol; Lanette 16; Lanol C; Lipocol C; Lorol 24; Lorol C16; LorolL 24; Loxanol K; Loxanol K extra; Loxanwachs SK; Loxiol VPG 1743; Michel XO-150-16; Myristyl alcohol; N-1-Hexadecanol; N-Cetyl alcohol; N-Hexadecan-1-ol; N-Hexadecanol; N-Hexadecyl alcohol; Normal primary hexadecyl alcohol; Palmityl alcohol; Philcohol 1600; Product 308; Rita CA; Siponol CC; Siponol wax-A; SSD; SSD RP

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401192D          

 53 55  0  0  0  0            999 V2000
    2.2275    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -3.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -3.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    3.1868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    4.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    2.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    4.3137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7738   -5.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -5.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -5.0632    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9419    1.5368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1169    0.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    3.5993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -5.0632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.7118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.5382    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 11  2  0  0  0  0
 33 23  1  0  0  0  0
 34 12  2  0  0  0  0
 34 24  1  0  0  0  0
 35 13  2  0  0  0  0
 36 14  2  0  0  0  0
 36 35  1  0  0  0  0
 37 29  2  0  0  0  0
 37 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38  3  1  0  0  0  0
 38 25  1  0  0  0  0
 38 31  2  0  0  0  0
 39  4  1  0  0  0  0
 39 26  1  0  0  0  0
 39 32  1  0  0  0  0
 49 33  1  0  0  0  0
 49 40  2  0  0  0  0
 49 41  2  0  0  0  0
 49 42  1  0  0  0  0
 50 34  1  0  0  0  0
 50 43  2  0  0  0  0
 50 44  2  0  0  0  0
 50 45  1  0  0  0  0
 51 36  1  0  0  0  0
 51 46  1  0  0  0  0
 51 47  2  0  0  0  0
 51 48  2  0  0  0  0
M  CHG  6  38   1  42  -1  45  -1  46  -1  52   1  53   1
M  END
> <DATABASE_ID>
T3D4864

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=CC=C1S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2

> <INCHI_KEY>
InChIKey=SGHZXLIDFTYFHQ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
76.44974479606617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
792.122182116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H34N2Na2O9S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.6495560096254938

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
792.848

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8438821385351813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3562424774820387

> <JCHEM_PKA_STRONGEST_BASIC>
3.499225441884788

> <JCHEM_POLAR_SURFACE_AREA>
177.85

> <JCHEM_REFRACTIVITY>
218.8001000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4864

> <NAME>
Erioglaucine A disodium salt

> <CAS>
3844-45-9

> <SYNONYMS>
(1Z,4Z)-N-Ethyl-4-[{4-[ethyl(3-sulfobenzyl)amino]phenyl}(2-sulfophenyl)methylene]-N-(3-sulfobenzyl)-2,5-cyclohexadien-1-iminium; Acid Sky Blue A; Acilan Turquoise Blue AE; Aizen Brilliant Blue FCF; Alphazurine; Aquashade; Brilliant Blue; Calcocid Blue 2G

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 13 12  0  0  0  0            999 V2000
    0.0000    2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <DATABASE_ID>
T3D4865

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].CC(=O)C1=C([O-])OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,11H,1-2H3;/q;+1/p-1

> <INCHI_KEY>
InChIKey=ISZAPZSICMMUCY-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.473613564453434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
190.024203387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NaO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3-acetyl-6-methyl-4-oxo-4H-pyran-2-olate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.8461024456666666

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
190.1285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.035805531694634

> <JCHEM_PKA_STRONGEST_BASIC>
-5.474892530666998

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
63.208800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-acetyl-6-methyl-4-oxopyran-2-olate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4865

> <NAME>
Sodium dehydroacetate

> <CAS>
4418-26-2

> <SYNONYMS>
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, ion(1-), sodium; 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, monosodium salt; 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, sodium salt; 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione sodium salt; Dehydroacetic acid, sodium salt; Dha-S; Dha-sodium; DHN; Harven; New Side S 01; Prevan; Sodium 3-acetyl-6-methyl-2,4-pyrandione; Sodium 3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione; Sodium dehydroacetate (NF); Sodium dehydroacetic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Preservative; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401202D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4867

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

> <INCHI_KEY>
InChIKey=NXXYKOUNUYWIHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.888391922489783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylphenol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.696523273

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
122.1644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.732210941363796

> <JCHEM_PKA_STRONGEST_BASIC>
-5.447978687051056

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.121300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4867

> <NAME>
2,6-Dimethylphenol

> <CAS>
576-26-1

> <SYNONYMS>
1,3,2-Xylenol; 1,3-Dimethyl-2-hydroxybenzene; 1-Hydroxy-2, 6-dimethylbenzene; 1-Hydroxy-2,6-dimethylbenzene; 2,6-Dimethyl-Phenol; 2,6-Xylenol, 8CI; 2-Hydroxy-1,3-dimethylbenzene; 2-Hydroxy-m-xylene; FEMA 3249; m-2-Xylenol

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4868

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=CC(CC)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3

> <INCHI_KEY>
InChIKey=FOYHNROGBXVLLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.163404649202974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diethylaniline

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.060299970666666

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
149.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.152620418348959

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
50.04280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylaniline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4868

> <NAME>
2,6-Diethylaniline

> <CAS>
579-66-8

> <SYNONYMS>
2,6-Diethyl aniline; 2,6-Diethyl-Aniline; 2,6-Diethyl-Benzamine; 2,6-Diethyl-Benzenamine; 2,6-Diethylbenzenamine, 9CI; 2-Amino-1,3-diethylbenzene

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0419

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=MTLMVEWEYZFYTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.37865946224888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5-trichloro-2-phenylbenzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0419

> <NAME>
2,4,6-Trichlorobiphenyl

> <CAS>
35693-92-6

> <SYNONYMS>
2,4,6-PCB; 2,4,6-Trichloro-1,1'-biphenyl; 2,4,6-Trichlorobiphenyl solution; 6-Trichlorobiphenyl; PCB 30

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401202D          

 12 11  0  0  1  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2 12  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4872

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1

> <INCHI_KEY>
InChIKey=FEWJPZIEWOKRBE-JCYAYHJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.688732886947339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.016437924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
150.0868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
26.2134

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4872

> <NAME>
Tartaric acid

> <CAS>
87-69-4

> <SYNONYMS>
(+)-(2R,3R)-Tartaric acid; (+)-tartarate; (+)-tartaric acid; (1R,2R)-1,2-Dihydroxyethane-1,2-dicarboxylic acid; (2R,3R)-2,3-dihydroxybutanedioate; (2R,3R)-2,3-dihydroxybutanedioic acid; (2R,3R)-2,3-dihydroxysuccinic acid; (2R,3R)-2,3-tartaric acid; (2R,3R)-Tartarate; (2R,3R)-Tartaric acid; (R,R)-(+)-tartaric acid; (R,R)-tartarate; (R,R)-tartaric acid; (R,R)-tartrate; 1,2-Dihydroxyethane-1,2-dicarboxylic acid; 2,3-Dihydroxy-succinate; 2,3-Dihydroxy-succinic acid; 2,3-Dihydroxybutanedioate; 2,3-Dihydroxybutanedioic acid; 2,3-Dihydroxysuccinic acid; D-a,b-Dihydroxysuccinic acid; D-Tartaric acid; Dextrotartaric acid; L(+)-Tartaric acid; L-(+)-Tartaric acid; L-Tartarate; L-Tartaric acid; L-Threaric acid; Natural tartaric acid; Rechtsweinsaeure; TAR; Tartarate; Tartrate; Threaric acid; TLA; Weinsaeure

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Food Additive

$$$$

  Mrv0541 09111401202D          

 17 17  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4873

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1=C(O)C(=CC(=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=OWZPCEFYPSAJFR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.23460063742228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.074621504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)-4,6-dinitrophenol

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.239226688666667

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
240.2127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.57479351268786

> <JCHEM_PKA_STRONGEST_BASIC>
-7.547019960102564

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
61.48010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caldon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4873

> <NAME>
(±)-2-(1-Methylpropyl)-4,6-dinitrophenol

> <CAS>
88-85-7

> <SYNONYMS>
(±)-2-(1-methylpropyl)-4,6-dinitrophenol; 2,4-Dinitro-6-(1-methyl-propyl)phenol; 2,4-Dinitro-6-sec-butylphenol; 2-(1-Methylpropyl)-4,6-dinitro-Phenol; 2-(1-Methylpropyl)-4,6-Dinitrophenol; 2-Sec-butyl-4,6-dinitro-Phenol; 2-Sec-Butyl-4,6-dinitrophenol; 2-[1-Methylpropyl]-4,6-dinitrophenol; 4,6-Dinitro-2-(1-methyl-N-propyl)phenol; 4,6-Dinitro-2-(1-methyl-propyl)phenol; 4,6-Dinitro-2-sec-butylphenol; 4,6-Dinitro-O-sec-butylphenol; 6-Sec-Butyl-2,4-dinitrophenol; Aatox; Basanite; Blaartox; Butaphene; Caldon; Desicoil; Dibutox; Dinitrall; Dinitrax; Dinitro-3; Dinitro-O-sec-butylphenol; Dinitro-ortho-sec-butyl phenol; Dinoseb; Hivertox; Kiloseb; Nitropone c; Premerge 3; Sparic; Spurge; Subitex; Tubotox; Viruzona

> <TYPES>
Organic Compound; Pesticide; Food Toxin; Metabolite; Herbicide; Synthetic Compound; Acaricide

$$$$

  Mrv0541 09111401202D          

 16 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4874

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=DECIPOUIJURFOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.929862704836772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
217.146664235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.0028499050000006

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
217.3068

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.14515564729768

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
69.67580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyquin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4874

> <NAME>
Ethoxyquin

> <CAS>
91-53-2

> <SYNONYMS>
(-)-lobeline; 1,2-Dihydro-2,2,4-trimethyl-6-ethoxyquinoline; 1,2-Dihydro-6-ethoxy-2,2,4-trimethylquinoline; 2,2, 4-Trimethyl-6-ethoxy-1,2-dihydroquinoline; 2,2,4-Trimethyl-6-ethoxy-1,2-dihydroquinoline; 6-(Ethyloxy)-2,2,4-trimethyl-1,2-dihydroquinoline; 6-Ethoxy-1, 2-dihydro-2,2,4-trimethylquinoline; 6-Ethoxy-1,2-dihydro-2,2,4-trimethyl-Quinoline; 6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline, 9CI, 8CI; 6-Ethoxy-2,2,4-trimethyl-1, 2-dihydroquinoline; 6-Ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline; 6-ETMDQ; Alterungsschutzmittel ec; Antage aw; Antioxidant ec; Antox; Aries antox; Dawe'S nutrigard; EMQ; EQ; Ethoxychin; Ethoxyquine; Ethyl 2,2,4-trimethyl-1,2-dihydro-6-quinolinyl ether; Lobeline; Niflex; Niflex D; Nix-scald; Nocrac aw; Nocrack aw; Permanax 103; Polyflex; Quinol ed; Santoflex; Santoflex a; Santoflex aw; Santoquin; Santoquine; Santoquineq; Stop-scald

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Food Toxin; Metabolite; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401202D          

 11 12  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4875

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1OC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

> <INCHI_KEY>
InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.362183635561564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
146.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-chromen-2-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.783359615333333

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
146.1427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940141845991088

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.54860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coumarin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4875

> <NAME>
Coumarin

> <CAS>
91-64-5

> <SYNONYMS>
1, 2-Benzopyrone; 2-Oxo-1,2-benzopyran; 2-Oxo-2H-1-Benzopyran; 2H-1-Benzopyran-2-one; 2H-Benzo[b]pyran-2-one; 2H-Chromen-2-one; 5,6-Benzo-2-pyrone; Benzo-a-pyrone; Benzo-alpha-pyrone; cis-O-Coumarinic acid lactone; Coumarine; Coumarinic anhydride; Cumarin; Kumarin; O-Hydroxycinnamic acid lactone; O-Hydroxycinnamic lactone; O-Hydroxyzimtsaure-lacton; Rattex; Tonka bean camphor; {2H-Benzo[b]pyran-2-one}

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Fragrance Toxin; Cosmetic Toxin; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4877

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(C)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

> <INCHI_KEY>
InChIKey=GWHJZXXIDMPWGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.114786805182817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
120.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trimethylbenzene

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.5135099839999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
120.1916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trimethylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4877

> <NAME>
1,2,4-Trimethylbenzene

> <CAS>
95-63-6

> <SYNONYMS>
.psi.-Cumene; 1,2, 4-Trimethylbenzene; 1,2,4-Trimethyl-Benzene; 1,2,4-Trimethylbenzene (pseudocumene); 1,2,5-Trimethyl-Benzene; 1,2,5-Trimethylbenzene; 1,3,4-Trimethylbenzene; As-Trimethylbenzene; Asymmetrical trimethylbenzene; laquo Psiraquo -Cumene; Pseudocumene; Pseudocumol; Psi-cumene; Uns-trimethylbenzene

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

 15 15  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4878

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(C)C1=CC=C(O)C(CC=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O/c1-5-7-11-10-12(8-9-13(11)15)14(3,4)6-2/h5,8-10,15H,1,6-7H2,2-4H3

> <INCHI_KEY>
InChIKey=DFAHCHKNTOVDQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.405558117881228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
204.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methylbutan-2-yl)-2-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.757876163000001

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
204.308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.554007295058256

> <JCHEM_PKA_STRONGEST_BASIC>
-5.97904675585485

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.5931

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-methylbutan-2-yl)-2-(prop-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4878

> <NAME>
2,4-Di-tert-butylphenol

> <CAS>
96-76-4

> <SYNONYMS>
1-Hydroxy-2, 4-di-tert-butylbenzene; 1-Hydroxy-2,4-di-tert-butylbenzene; 2,4-Bis(1,1'-dimethylethyl)phenol; 2,4-Bis(1,1-dimethylethyl)-Phenol; 2,4-Bis(1,1-dimethylethyl)phenol; 2,4-Bis(tert-butyl)phenol; 2,4-Di-t-Butylphenol; 2,4-Di-tert-butyl-Phenol; 2,4-Ditert-butylphenol; 2,4-Tert-butylphenol; Antioxidant No. 33; Prodox 146; Prodox 146A-85X

> <TYPES>
Organic Compound; Fuel; Plastic; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401202D          

 12 12  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4879

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(O)C=CC(CC=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

> <INCHI_KEY>
InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.84183810392796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.6105799616666663

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
164.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818320747016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892303223457161

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.78940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4879

> <NAME>
Eugenol

> <CAS>
97-53-0

> <SYNONYMS>
1-Hydroxy-2-methoxy-4-allylbenzene; 1-Hydroxy-2-methoxy-4-prop-2-enylbenzene; 1-Hydroxy-2-methoxy-4-propenylbenzene; 2-Hydroxy-5-allylanisole; 2-Methoxy-1-hydroxy-4-allylbenzene; 2-Methoxy-4-(2-propenyl)phenol; 2-Methoxy-4-(3-propenyl)phenol; 2-Methoxy-4-(prop-2-en-1-yl)phenol; 2-Methoxy-4-allylphenol; 2-Methoxy-4-prop-2-enylphenol; 4-Allyl-1-hydroxy-2-methoxybenzene; 4-Allyl-2-methoxy-Phenol; 4-Allyl-2-methoxyphenol; 4-Allylcatechol 2-methyl ether; 4-Allylcatechol-2-methyl ether; 4-Allylguaiacol; 4-Hydroxy-3-methoxy-1-allylbenzene; 4-Hydroxy-3-methoxyallylbenzene; 5-Allylguaiacol; Allylguaiacol; Caryophyllic acid; Engenol; Eugenic acid; Eugenol (natural); P-Allylguaiacol; P-Eugenol; Synthetic eugenol

> <TYPES>
Organic Compound; Solvent; Ether; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

 11 11  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4881

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

> <INCHI_KEY>
InChIKey=QHPQWRBYOIRBIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.64383277226675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
150.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butylphenol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.2147367650000005

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
150.2176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.244785515422764

> <JCHEM_PKA_STRONGEST_BASIC>
-5.446358858902767

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.704800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4881

> <NAME>
4-tert-Butylphenol

> <CAS>
98-54-4

> <SYNONYMS>
1-Hydroxy-4-tert-butylbenzene; 2-(4-Hydroxyphenyl)-2-methylpropane; 4-(1, 1-Dimethylethyl)phenol; 4-(1,1-Dimethylethyl)-Phenol; 4-(1,1-Dimethylethyl)phenol; 4-(1,1-Dimethylethyl)phenol, 9CI; 4-t-Butylphenol; 4-Tert-butyl-Phenol; 4-Tert-butylphenol; 4-Tertiary-butylphenol; Butylphen; FEMA 3918; Lowinox 070; Lowinox PTBT; Lowinox TBMX; p-(Tert-butyl)-Phenol; P-Sec-butylphenol; P-t-Butyl phenol; P-t-Butylphenol; P-Terc.butylfenol; p-Tert-butyl-Phenol; P-Tert-butylphenol; Para-tertiary-butylphenol; PTBP; T-Butylphenol; Ucar butylphenol 4-T; Ucar butylphenol 4-T flake

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0420

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC(Cl)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=VAHKBZSAUKPEOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.680427539449603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dichloro-2-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4',5-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0420

> <NAME>
2,4',5-Trichlorobiphenyl

> <CAS>
16606-02-3

> <SYNONYMS>
2,4',5-PCB; 2,4',5-Trichloro-1,1'-biphenyl; 2,5,4'-Trichlorobiphenyl; 4,2',5'-Trichlorobiphenyl; Delor 103; PCB 31

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401202D          

 10 10  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4882

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

> <INCHI_KEY>
InChIKey=HFPZCAJZSCWRBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.016219385595473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
134.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.731676356

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
134.2182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.290000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4882

> <NAME>
p-Cymene

> <CAS>
99-87-6

> <SYNONYMS>
1-Isopropyl-4-methyl-Benzene; 1-Isopropyl-4-methylbenzene; 1-Methyl-4-(1-methylethyl)-benzene; 1-Methyl-4-(1-methylethyl)benzene; 2-p-Tolylpropane; 4-Cymene; 4-Isopropyl-1-methylbenzene; 4-Isopropylbenzyl radical; 4-Isopropyltoluene; 4-Methyl-1-(propan-2-yl)benzene; 4-Methyl-1-isopropylbenzene; Camphogen; Cymene; Cymol; Dolcymene; Isopropyltoluene; P- Isopropylmethylbenzene; P-Cimene; P-Cymene; P-Cymol; P-Isopropyltoluene; p-Mentha-1,3,5-triene; P-Methyl cumene; p-Methyl-Cumene; P-Methylcumene; P-Methylisopropylbenzene; Para-cymene; Paracymene; Paracymol

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

 14 13  0  0  0  0            999 V2000
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4883

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.61131895643409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
202.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanedioic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.2689290226666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
202.2475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.322146872710726

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.720086881382763

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
51.14300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sebacic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4883

> <NAME>
Sebacic acid

> <CAS>
111-20-6

> <SYNONYMS>
1,10-Decanedioate; 1,10-Decanedioic acid; 1,8-Octanedicarboxylate; 1,8-Octanedicarboxylic acid; 4,7-Dioxosebacic acid; 4-Oxodecanedioate; 4-Oxodecanedioic acid; Acide sebacique; Decanedicarboxylic acid; Decanedioate; Decanedioic acid; Dicarboxylic acid C10; Ipomic acid; N-Decanedioate; N-Decanedioic acid; Sebacate; Sebacic acids; Sebacinsaeure; Sebacinsaure; Seracic acid

> <TYPES>
Organic Compound; Plasticizer; Food Toxin; Metabolite; Cosmetic Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

 10  9  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4884

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=PTTPXKJBFFKCEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7671475975461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylheptan-4-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.9705270250000004

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
142.2386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.356438876031673

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.747800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-4-heptanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4884

> <NAME>
2,6-Dimethyl-4-heptanone

> <CAS>
108-83-8

> <SYNONYMS>
(iso-C4H9)2CO; 2,5-Dimethyl-4-heptanone; 2,6-Dimethyl-4-heptanone (diisobutyl ketone); 2,6-Dimethyl-heptan-4-on; 2,6-Dimethylheptan-4-one; 2,6-Dimethylheptanone; 2,6-Dimetil-eptan-4-one; 4-HEPTANONE,2,6-DIMETHYL DIISOBUTYL,KETONE; C9-Ketones; Di-isobutylcetone; DIBK; Dibutyl ketone; DIIsobutilchetone; Diisobutyl ketone; DIIsobutylketon; DIIsobutylketone; Diisopropylacetone; FEMA 3537; Isobutyl ketone; Isovalerone; Ketones, C9-branched; S-DIIsopropylacetone; Sec-dIIsopropyl acetone; SYM-dIIsopropylacetone; Valerone

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401202D          

 13 12  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4885

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CC)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

> <INCHI_KEY>
InChIKey=MHGOKSLTIUHUBF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.44622520901212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
210.092579754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-ethylhexyl)oxy]sulfonic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
2.5589865353333328

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
210.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2324681679823373

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
50.4013

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium ethasulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4885

> <NAME>
2-Ethyl-1-hexanol sulfate

> <CAS>
126-92-1

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401202D          

 21 23  0  0  0  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 11  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4886

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

> <INCHI_KEY>
InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.67070117912465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
284.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.2227664456666663

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
284.2635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.149242145390627

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5479486099736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.716057035165476

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biochanin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4886

> <NAME>
Biochanin A

> <CAS>
491-80-5

> <SYNONYMS>
4'-Methylgenistein; 5,7-Dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one; 5,7-Dihydroxy-4'-methoxy-Isoflavone; 5,7-Dihydroxy-4'-methoxy-Isoflavone (8CI); Biochanin; Biochanin a; Biochanine a; Genistein 4-methyl ether; Olmelin

> <TYPES>
Organic Compound; Ether; Ester; Drug; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401202D          

 17 17  0  0  0  0            999 V2000
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4887

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3

> <INCHI_KEY>
InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.809030355530528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.141244506

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.330762468

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
236.3068

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500022184827213

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06441080913955

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.74080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptylparaben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4887

> <NAME>
Heptyl 4-hydroxybenzoate

> <CAS>
1085-12-7

> <SYNONYMS>
Benzoic acid, 4-hydroxy-, heptyl ester; Benzoic acid, 4-hydroxy-, N-heptyl ester; Benzoic acid, p-hydroxy-, heptyl ester; Heptyl 4-hydroxybenzoic acid; Heptyl p-hydroxy benzoate; Heptyl p-hydroxybenzoate; Heptyl paraben; Heptylparaben; N-Heptyl 4-hydroxybenzoate; N-Heptyl p-hydroxybenzoate; Nipaheptyl; P-Hydroxybenzoic acid heptyl ester; Staypro WS 7

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401202D          

 20 22  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4888

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

> <INCHI_KEY>
InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.779704518046163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.074380554834784

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5746917607523745

> <JCHEM_PKA_STRONGEST_BASIC>
-5.381179969028214

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
72.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chamomile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4888

> <NAME>
Apigenin

> <CAS>
520-36-5

> <SYNONYMS>
2-(p-Hydroxyphenyl)-5,7-dihydroxychromone; 4',5,7-Trihydroxy-Flavone; 4,5, 7-Trihydroxyflavone; 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone; 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one; Apigenol; Chamomile; Spigenin; Versulin

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4889

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

> <INCHI_KEY>
InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.42850808266855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
148.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-phenylprop-2-enoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.13608626

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
148.1586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.509231934706283

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.0599

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnamic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4889

> <NAME>
trans-Cinnamic acid

> <CAS>
140-10-3

> <SYNONYMS>
(2E)-2-Phenyl-2-propenoate; (2E)-2-Phenyl-2-propenoic acid; (2E)-3-Phenyl-2-propenoate; (2E)-3-phenyl-2-Propenoic acid; (E)-3-Phenylacrylate; (E)-3-Phenylacrylic acid; (E)-3-Phenylprop-2-enoate; (E)-3-Phenylprop-2-enoic acid; (E)-Cinnamate; (E)-Cinnamic acid; trans-3-Phenyl-2-propenoate; trans-3-Phenyl-2-propenoic acid; trans-3-Phenylacrylate; trans-3-Phenylacrylic acid; trans-b-Carboxystyrene; trans-beta-Carboxystyrene; trans-Cinnamate

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

 10 10  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4890

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

> <INCHI_KEY>
InChIKey=YKFLAYDHMOASIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.62711265325141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
136.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.1618789813333334

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
136.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.552800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α terpinene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4890

> <NAME>
Gamma-terpinene

> <CAS>
99-85-4

> <SYNONYMS>
1,4-p-Menthadiene; 1-Isopropyl-4-methyl-1,4-cyclohexadiene; 1-Isopropyl-4-methylcyclohexa-1,4-diene; 1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene; 1-Methyl-4-(propan-2-yl)cyclohexa-1,4-diene; 4-Isopropyl-1-methyl-1,4-cyclohexadiene; alpha Terpinene; Crithmene; g-Terpinene; gamma Terpinene; gamma-Terpinen; gamma-Terpinene; Gamma-Terpinene; Moslene; p-Mentha-1,4-diene; Terpinene; γ-Terpinene

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Cosmetic Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4891

> <DATABASE_NAME>
t3db

> <SMILES>
NC(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

> <INCHI_KEY>
InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.062470360935857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
76.009518828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamimidothioic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.6680097270960124

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
76.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9254698861650943

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000001024581

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
30.328300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isothiourea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4891

> <NAME>
Thiourea

> <CAS>
62-56-6

> <SYNONYMS>
(NH2)2CS; 2-Thio-Pseudourea; 2-Thio-Urea; 2-Thiopseudourea; 2-Thiourea; beta -thiopseudourea; beta-Thiopseudourea; Carbonothioic diamide; H2NC(S)NH2; Isothiourea; Pseudothiourea; Sulfocarbamide; Sulfourea; Sulfouren; Sulourea; Thio-Urea; Thiocarbamid; Thiocarbamide; Thiocarbonic acid diamide; Thiocarbonic diamide; Thioharnstoff; Thiokarbamid; Thiomocovina; Thiourea, acs; Thiurea; Thiuronium; THU; TOU; Tsizp 34; TU; Urea, thio- (8CI)

> <TYPES>
Organic Compound; Indicator and Reagent; Amine; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4892

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

> <INCHI_KEY>
InChIKey=SMQUZDBALVYZAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.886411741635492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.032182839

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
122.1213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.403256552441606

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985596393103912

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4892

> <NAME>
2-Hydroxybenzaldehyde

> <CAS>
90-02-8

> <SYNONYMS>
2-Formylphenol; FEMA 3004; O-Formylphenol; O-Hydroxybenzaldehyde; Salicylaldehyde, 8CI; Salicylic aldehyde

> <TYPES>
Organic Compound; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401212D          

 19 21  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4893

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

> <INCHI_KEY>
InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.727745149733636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.010254455333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
254.2375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.18044483529754

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577777050433021

> <JCHEM_PKA_STRONGEST_BASIC>
-5.382203662884733

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
70.933

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4893

> <NAME>
5,7-Dihydroxyflavone

> <CAS>
480-40-0

> <SYNONYMS>
5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one, 9CI; Chrysin; Chrysinic acid; Ois 3

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401212D          

  7  6  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4894

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

> <INCHI_KEY>
InChIKey=SHOJXDKTYKFBRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.517105586030617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
98.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpent-3-en-2-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.4925690816666672

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
98.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.779440963436034

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2768925272799105

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.798000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesityl oxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4894

> <NAME>
4-Methyl-3-penten-2-one, 9CI

> <CAS>
141-79-7

> <SYNONYMS>
(CH3)2C=CHC(=O)CH3; 1-Methylpent-2-en-4-one; 2,2-Dimethylvinyl methyl ketone; 2-Methyl-2-penten-4-one; 2-Methyl-2-pentenone-4; 2-Methyl-4-oxo-2-pentene; 3-Isohexen-2-one; 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE; 4-Methyl-3-penten-2-on; 4-Methyl-3-Penten-2-one; 4-Methyl-3-penten-2-one (mesityl oxide); 4-Methyl-3-penten-2-one, 9ci; 4-Methyl-3-pentene-2-one; 4-Methylpent-3-en-2-one; 4-Metil-3-penten-2-one; FEMA 3368; Isobutenyl methyl ketone; Isopropylidene acetone; Isopropylidene-Acetone; Isopropylideneacetone; Mesityl oxide; Mesityloxid; Mesityloxyde; Methyl 2,2-dimethylvinyl ketone; Methyl 2-methyl-1-propenyl ketone; Methyl isobutenyl ketone; Ossido di mesitile; Oxyde de mesityle

> <TYPES>
Organic Compound; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4898

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2

> <INCHI_KEY>
InChIKey=QSKPIOLLBIHNAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.452559091362172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
77.987242425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroacetaldehyde

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.15538184333333332

> <ALOGPS_LOGS>
0.31

> <JCHEM_MASS>
78.498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06985889603622

> <JCHEM_PKA_STRONGEST_BASIC>
-7.285431629612898

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.471500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroacetaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4898

> <NAME>
Chloroacetaldehyde

> <CAS>
107-20-0

> <SYNONYMS>
2-Chloro-1-ethanal; 2-Chloro-Acetaldehyde; 2-Chloroacetaldehyde; 2-Chloroethanal; CH2ClCHO; Chloroacetalaldehyde; Chloroacetaldehyde monomer; Chloroaldehyde; Chloroethanal; Monochloroacetaldehyde; Rcra waste number P023

> <TYPES>
Organic Compound; Organochloride; Indicator and Reagent; Aldehyde; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4900

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.270253988639562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-1-ol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6944592760000001

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
102.1748

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942866485467

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922593901992567

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.336899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4900

> <NAME>
1-Hexanol

> <CAS>
111-27-3

> <SYNONYMS>
1-Hexyl alcohol; 1-Hydroxyhexane; Alcohol C-6; Alcohol(C6); Amylcarbinol; BHL; C6 alcohol; Caproic alcohol; Caproyl alcohol; Cyclohexan-1-ol; Cyclohexanol; Epal 6; Exxal 6; Fatty alcohol(C6); HEX; Hexahydrophenol; Hexalin; Hexan-1-ol; Hexanol; Hexanol-(1); Hexanol-CMPD; Hexyl alcohol; Hexyl alcohol (natural); Hexyl alcohol, active; N-Hexan-1-ol; N-Hexanol; N-Hexenol; N-Hexyl alcohol; Pentylcarbinol

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

  7  6  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4901

> <DATABASE_NAME>
t3db

> <SMILES>
NCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

> <INCHI_KEY>
InChIKey=RPNUMPOLZDHAAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.555529126831397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
103.110947431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H13N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-aminoethyl)amine

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-1.786846089

> <ALOGPS_LOGS>
0.64

> <JCHEM_MASS>
103.1661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.930150090971555

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
30.593000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylenetriamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4901

> <NAME>
Diethylenetriamine

> <CAS>
111-40-0

> <SYNONYMS>
(aminoethyl)ethanediamine; 1,4,7-Triazaheptane; 1,5-Diamino-3-azapentane; 2, 2'-Diaminodiethylamine; 2,2'-Diamino-Diethylamine; 2,2'-Diaminodiethylamine; 2,2'-Iminobis(ethanamine); 2,2'-Iminobis-Ethylamine; 2,2'-Iminobisethylamine; 2,2'-Iminodi(ethylamine); 2,2'-Iminodiethylamine; 2,2-Iminodiethylamine; 2-(2-Aminoethylamino)ethylamine; 3-Aza-1,5-diaminopentane; 3-Aza-1,5-pentanediamine; 3-Azapentane-1,5-diamine; Aminoethylethandiamine; Ancamine deta; Barsamide 115; beta ,beta '-diaminodiethylamine; Bis(2-amino-ethyl)-amine; Bis(2-aminoethyl)amine; Bis(beta-aminoethyl)amine; Bis[beta -aminoethyl]amine; ChS-P 1; DETA; Di(2-aminoethyl)amine; DIEN; Diethylene triamine; Diethylenetriamine adduct; Epicure t; Imino-bis-ethylamine; N,N-Bis(2-aminoethyl)amine; N-(2-Aminoethyl)-1,2-Ethanediamine; N-(2-Aminoethyl)-1,2-ethanediamine, 9CI; N-(2-Aminoethyl)-Ethylenediamine; N-(2-Aminoethyl)ethane-1,2-diamine; N-(2-Aminoethyl)ethylenediamine; N1-(2-aminoethyl)-1,2-Ethanediamine; Texacure EA-20

> <TYPES>
Organic Compound; Solvent; Amine; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0422

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-4-2-1-3-9(10)8-5-6-11(14)12(15)7-8/h1-7H

> <INCHI_KEY>
InChIKey=RIMXLXBUOQMDHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.450622252740633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-4-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3,4-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0422

> <NAME>
2,3',4'-Trichlorobiphenyl

> <CAS>
38444-86-9

> <SYNONYMS>
2,3',4'-PCB; 2,3',4'-Trichloro-1,1'-biphenyl; 3,4,2'-Trichlorobiphenyl; PCB 33

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

 25 24  0  0  0  0            999 V2000
    1.3776    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21  2  1  0  0  0  0
 21 19  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4902

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10+

> <INCHI_KEY>
InChIKey=WTTJVINHCBCLGX-QEFCTBRHSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.44533723263139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.255880332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H34O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (9E,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
6.567770850333332

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MASS>
294.4721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023980613669104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
93.2879

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (9E,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4902

> <NAME>
Methyl linoleate

> <CAS>
112-63-0

> <SYNONYMS>
(Z,Z)-9,12-octadecadienoic acid methyl ester; 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester; 9,12-Octadecadienoic acid (Z,Z)-, methyl ester; 9,12-Octadecadienoic acid, methyl ester; 9,12-Octadecadienoic acid, methyl ester, (Z,Z); cis-9,cis-12-Octadecadienoic acid, methyl ester; Cis-linoleic acid methyl ester; Linoleic acid methyl ester; Linoleic acid, methyl ester; Linoleic acid, methyl ester (8CI); Linoleic acid,methyl ester; Methyl (9Z,12Z)-9,12-octadecadienoate; Methyl (9Z,12Z)-octadeca-9,12-dienoate; Methyl (Z,Z)-9,12-octadecadienoate; Methyl (Z,Z)-9,12-octadienoate; Methyl 9-cis,12-cis-octadecadienoate; Methyl cis,cis-9, 12-octadecadienoate; Methyl cis,cis-9,12-octadecadienoate; Methyl ester(Z,Z)-9,12-Octadecadienoic acid; Methyl lineoleate; Methyl linolate; Methyl linoleate, native; Methyl linoleic acid; Methyl octadeca-9,12-dienoate; Methyl octadecadienoate; Natural methyl linoleate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

 14 13  0  0  0  0            999 V2000
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4903

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCCC(C)(OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

> <INCHI_KEY>
InChIKey=UWKAYLJWKGQEPM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.206721564268072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
196.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl acetate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.088617863

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
196.286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02149057526329

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.35810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linalyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4903

> <NAME>
Linalyl acetate

> <CAS>
115-95-7

> <SYNONYMS>
(+)-1,5-Dimethyl-1-vinylhex-4-enyl acetate; (-)-S-Linalyl acetate; (1)-1,5-Dimethyl-1-vinylhex-4-enyl acetate; (R)-linalyl acetate; 1,5-Dimethyl-1-vinyl-4-hexenyl acetate; 1,5-Dimethyl-1-vinylhex-4-en-1-yl acetate; 1,6-Octadien-3-ol, 3, 7-dimethyl-, acetate; 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate; 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-1,6-ctadien-3-ol acetate; 3,7-Dimethyl-1,6-octadien-3-ol acetate; 3,7-Dimethyl-1,6-octadien-3-yl acetate; 3,7-Dimethyl-3-acetate(3R)-1,6-Octadien-3-ol; 3,7-Dimethyl-acetate(3R)-1,6-Octadien-3-ol; Acetic acid linalool ester; Aetic acid linalool ester; Bergamiol; Bergamol; Bergamot mint oil; Dehydrolinalool, acetate; Ex bois de rose (synthetic); FEMA 2636; Licareol acetate; Linalol acetate; Linalool acetate; Linalyl acetate synthetic; Linalyl acetic acid; Lynalyl acetate; Phanteine

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

 24 24  0  0  0  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4904

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3

> <INCHI_KEY>
InChIKey=RPWFJAMTCNSJKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33658197570334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
338.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.946475149666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
338.4385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285154439669183

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109859002482771

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548890486979826

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
94.70759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl gallate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4904

> <NAME>
Dodecyl gallate

> <CAS>
1166-52-5

> <SYNONYMS>
3,4,5-Trihydroxybenzoic acid, dodecyl ester; Antioxidant E 312; Antioxidant E-312; Benzoic acid, 3,4,5-trihydroxy-, dodecyl ester; Dodecyl 3,4,5-trihydroxybenzoate; Dodecyl gallic acid; Dodecyl-3,4,5-trihydroxybenzoate; Dodecylester kyseliny gallove; E 312 Antioxidant; E-312 Antioxidant; E312; Gallic acid lauryl ester; Gallic acid, dodecyl ester; Gallic acid, dodecyl ester (8CI); Gallic acid, lauryl ester; Lauryl 3,4,5-trihydroxybenzoate; Lauryl gallate; N-Dodecyl gallate; Nipagallin la; Progallin la

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401212D          

 16 17  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4905

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1C(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

> <INCHI_KEY>
InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.957786270371987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
214.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.981115907

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
214.2167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668286297345222

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2912546616073906

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
59.84180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4905

> <NAME>
Phenyl salicylate

> <CAS>
118-55-8

> <SYNONYMS>
2-Hydroxy-benzoic acid phenyl ester; 2-Hydroxybenzoic acid phenyl ester; 2-Hydroxybenzoic acid, phenyl ester; 2-Phenoxycarbonylphenol; Benzoic acid, 2-hydroxy-, phenyl ester; Fenylester kyseliny salicylove; Musol; Phenol salicylate; Phenyl 2-hydroxybenzoate; Phenyl salicylic acid; Phenyl-2-hydroxybenzoate; Salicylic acid, phenyl ester; Salol; Salphenyl; Seesorb 201; Seesorb K 201

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401212D          

 16 17  0  0  0  0            999 V2000
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4906

> <DATABASE_NAME>
t3db

> <SMILES>
OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

> <INCHI_KEY>
InChIKey=ISAOCJYIOMOJEB-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.449987365420814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1,2-diphenylethan-1-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.650074693666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
212.2439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.617625340174715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8407029979448213

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.52090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-benzoin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4906

> <NAME>
Benzoin

> <CAS>
119-53-9

> <SYNONYMS>
(+-)-Benzoin; (RS)-Benzoin; 2-Hydroxy-1,2-diphenylethanone, 9CI; 2-Hydroxy-2-phenyl-Acetophenone; 2-Hydroxy-2-phenylacetophenone; a-Hydroxybenzyl phenyl ketone; alpha -Hydroxy-alpha -phenylacetophenone; alpha -Hydroxybenzyl phenyl ketone; alpha-Hydroxy-a-phenylacetophenone; alpha-Hydroxy-alpha-phenylacetophenone; alpha-Hydroxybenzyl phenyl ketone; Benzoylphenylcarbinol; DL-Benzoin; FEMA 2132; Phenyl-alpha -hydroxybenzyl ketone; Phenyl-alpha-hydroxybenzyl ketone; Phenylbenzoyl carbinol

> <TYPES>
Organic Compound; Ester; Food Toxin; Flavouring Agent; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

 16 16  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4908

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\CCCCC)C=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+

> <INCHI_KEY>
InChIKey=HMKKIXGYKWDQSV-SDNWHVSQSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.278315290729928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(phenylmethylidene)heptanal

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.151295157

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
202.2921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.494005820133316

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
64.8956

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-amylcinnamaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4908

> <NAME>
2-Pentyl-3-phenyl-2-propenal

> <CAS>
122-40-7

> <SYNONYMS>
(2Z)-2-benzylideneheptanal; (2Z)-2-Pentyl-3-phenyl-2-propenal; 2-(Phenylmethylene)-Heptanal; 2-(Phenylmethylene)heptanal; 2-(Phenylmethylene)heptanal, 9CI; 2-Benzylidene-Heptanal; 2-Benzylideneheptanal; 2-Pentylcinnamaldehyde; 2-Propenal, 3-phenyl-, monopentyl deriv; a-Amylcinnamaldehyde; a-Pentyl-b-phenylacrolein; a-Pentylcinnamaldehyde, 8CI; alpha-Amyl cinnamaldehyde; alpha-Amyl-alpha-amylcinnamaldehyde; alpha-Amyl-beta-phenylacrolein; alpha-Amylcinnamaldehyde; alpha-Amylcinnamic aldehyde; alpha-Amylcinnamicaldehyde; alpha-N-Amylcinnamaldehyde; alpha-N-Amylcinnamic aldehyde; alpha-Pentyl-beta-phenylacrolein; alpha-Pentyl-Cinnamaldehyde; alpha-Pentylcinnamaldehyde; Amyl cinnamal; Amyl cinnamic aldehyde; Amylcinnamal; Amylcinnamaldehyde; Amylcinnamic acid aldehyde; Amylcinnamic aldehyde; FEMA 2061; Flomine; Heptanal, 2-(phenylmethylene); Jasmal; Jasminal; Jasminaldehyde; Jasmine aldehyde; Pentylcinnamaldehyde

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4909

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])C1=CC=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

> <INCHI_KEY>
InChIKey=BWHOZHOGCMHOBV-BQYQJAHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.5856027571293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
146.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-phenylbut-3-en-2-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4657117826666664

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
146.1858

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68292834586809

> <JCHEM_PKA_STRONGEST_BASIC>
-4.800398655053069

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.61100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BENZ

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4909

> <NAME>
Benzylideneacetone

> <CAS>
122-57-6

> <SYNONYMS>
(3E)-4-Phenyl-3-buten-2-one; (3E)-4-phenylbut-3-en-2-one; (E)-4-Phenyl-3-buten-2-one; 1-Buten-3-one-1-phenyl; 2-Phenylvinyl methyl ketone; 3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE; 4-Phenyl-(E)-3-Buten-2-one; 4-Phenyl-3-Buten-2-one; 4-Phenyl-3-butene-2-one; 4-Phenylbut-3-en-2-one; 4-Phenylbutenone; Acetocinnamone; Benzalaceton; Benzalacetone; Benzilidene acetone; Benzilideneacetone; Benzylidene acetone; Benzylideneacetone, (e)-isomer; Benzylideneacetone, (z)-isomer; FEMA 2881; Ghl.PD_Mitscher_leg0.147; Ketone, methyl STYRYL; Methyl 2-phenylvinyl ketone; Methyl beta -STYRYL ketone; Methyl beta-STYRYL ketone; Methyl STYRYL acetone; Methyl styryl ketone; Methyl trans-STYRYL ketone; STYRYL methyl ketone; T-Pbo; TPBO; trans-4-Phenyl-3-buten-2-one; trans-4-Phenyl-3-butene-2-one; trans-4-Phenylbut-3-en-2-one; Trans-benzalacetone; Trans-benzylidenacetone; Trans-benzylideneacetone

> <TYPES>
Organic Compound; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

 30 30  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  2  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 20  4  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  2  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25  7  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4910

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(COC(C)=O)=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(/C)C([H])=C([H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+

> <INCHI_KEY>
InChIKey=QGNJRVVDBSJHIZ-AQDFTDIISA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49799955673659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
328.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
5.135218583333335

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
328.4883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004456796498005

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
107.0749

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4910

> <NAME>
Retinol acetate

> <CAS>
127-47-9

> <SYNONYMS>
13-cis-Retinyl acetate; Acetateall-trans-Retinol; Acetic acid, retinyl ester; All-trans-retinol acetate; All-trans-Retinyl acetate; All-trans-retinylacetate; All-trans-vitamin a acetate; Crystalets; Davitan A 650; Myvak; Myvax; O(15)-Acetylretinol; O~15~-Acetyl-retinol; O~15~-Acetylretinol; Retinol acetate (JP15); RETINOL ACETATE (SEE RETINOIDPROJECTS 1 AND 3); Retinol acetic acid; Retinol, acetate; Retinol, acetate, all-trans- (8CI); Retinol, acetate, labeled with tritium; Retinyl acetate; Trans-retinyl acetate; Trans-vitamin a acetate; Vitamin A acetate; Vitamin a acetate; Vitamin a acetate (tritiated); Vitamin a alcohol acetate; Vitamin a ester; Vitamin a, acetate; Vitamin A1 acetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

 16 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4911

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <INCHI_KEY>
InChIKey=NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.348201983235235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
220.18271539

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-methylphenol

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.273214425000001

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
220.3505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.602391152527046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559361293068014

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.41189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ional

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4911

> <NAME>
2,6-Di-tert-butyl-4-methylphenol

> <CAS>
128-37-0

> <SYNONYMS>
2,6-Bis(1,1-dimethylethyl)-4-methylphenol, 9CI; 2,6-Di-t-butyl-4-methylphenol; 2,6-Di-tert-butyl-p-cresol, 8CI; BHT; Butyl hydroxy toluene; Butylated hydroxytoluene; Butylhydroxytoluene; E321; FEMA 2184; Ionol; Popol

> <TYPES>
Organic Compound; Fuel; Food Toxin; Metabolite; Cosmetic Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0423

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-5-8(6-10(14)7-9)11-3-1-2-4-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=GXVMAQACUOSFJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.502668621488027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-5-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3,5-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0423

> <NAME>
2,3',5'-Trichlorobiphenyl

> <CAS>
37680-68-5

> <SYNONYMS>
2',3,5-Trichloro-1,1'-biphenyl; 2,3',5'-PCB; 2,3',5-Trichlorobiphenyl; PCB 34

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 29 29  0  0  0  0            999 V2000
   -6.7460   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3171   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   11.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5826   11.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   12.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   12.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   13.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   10.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   12.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7541   11.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551   12.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577   13.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   11.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   12.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  2  0  0  0  0
 28 16  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4912

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3

> <INCHI_KEY>
InChIKey=QAQJMLQRFWZOBN-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59446753776132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
414.26175357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H38O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl hexadecanoate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.007495026666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
414.5329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.170855163660159

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4510618294420246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.568905785975452

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
110.62349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ascorbyl palmitate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4912

> <NAME>
Ascorbyl palmitate

> <CAS>
137-66-6

> <SYNONYMS>
6-Hexadecanoyl-L-ascorbic acid; 6-Monopalmitoyl-L-ascorbate; 6-Palmitoyl-L-ascorbic acid; Ascorbyl palmitate, USAN; Ascorbyl palmitic acid; Cetyl ascorbate; E304; L-Ascorbic acid 6-palmitate; L-Ascorbyl 6-palmitate; L-Ascorbyl monopalmitate; L-Ascorbyl palmitate; Palmitoyl L-ascorbic acid; Vitamin c-palmitate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401222D          

 10  9  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4913

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3

> <INCHI_KEY>
InChIKey=MRABAEUHTLLEML-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.252217462877827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
146.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-hydroxypropanoate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.9979635526666663

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MASS>
146.1843

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.999429786371088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.673849411441286

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.4825

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl lactate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4913

> <NAME>
Butyl lactate

> <CAS>
138-22-7

> <SYNONYMS>
2-Hydroxy-butyl ester(2S)-Propanoic acid; 2-Hydroxypropanoic acid butyl ester; Butyl (S)-2-hydroxypropionate; Butyl 2-hydroxypropanoate; Butyl alpha -hydroxypropionate; Butyl alpha-hydroxypropionate; Butyl L-lactate; Butyl lactic acid; Butylester kyseliny mlecne; FEMA 2205; Lactic acid N-butyl ester; Lactic acid, butyl ester; N-Butyl lactate; Propanoic acid, 2-hydroxy-, butyl ester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 31 32  0  0  0  0            999 V2000
    0.9037    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0471    0.2648    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687    0.2648    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.2102    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -2.2102    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -1.3852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6687   -1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    1.5023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8602    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
M  CHG  4  25  -1  28  -1  30   1  31   1
M  END
> <DATABASE_ID>
T3D4914

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].[O-]C(=O)C1=CC=CC=C1C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C([O-])=C(I)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2

> <INCHI_KEY>
InChIKey=IINNWAYUJNWZRM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
54.57743959378432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
879.618936332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H6I4Na2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
6.67615631611848

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
879.8561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.353544779322692

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.534032727823277

> <JCHEM_PKA_STRONGEST_BASIC>
2.0365309812930565

> <JCHEM_POLAR_SURFACE_AREA>
89.49

> <JCHEM_REFRACTIVITY>
178.223

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4914

> <NAME>
Fd&c red no. 3

> <CAS>
16423-68-0

> <SYNONYMS>
2',4',5',7'-Tetraiodofluorescein disodium salt; 2',4',5',7'-Tetraiodofluorescein, disodium salt; 2',4',5',7'-Tetraiodofluoroescein disodium salt; 2,4,5,7-Tetraiodofluorescein disodium salt; Acid red 51; Aizen Food Red 3; Calcocid erythrosine N; Canacert erythrosine BS; Cerven kysela 51; Cerven potravinarska 14; Cilefa pink b; D&C Red No. 3; Disodium 2',4',5',7'-tetraiodofluorescein; Dolkwal erythrosine; Dye FD and C Red No. 3; Edicol supra erythrosin as; Edicol supra erythrosine a; Erythrosin; Erythrosin b sodium salt; Erythrosin BS; Erythrosin extra bluish; Erythrosine; Erythrosine (indicator); Erythrosine 3B; Erythrosine b; Erythrosine b (biological stain); Erythrosine b-fo (biological stain); Erythrosine bluish; Erythrosine bluish (biological stain); Erythrosine BS; Erythrosine extra; Erythrosine extra bluish; Erythrosine extra conc. a export; Erythrosine extra pure a; Erythrosine I; Erythrosine k-fo (biological stain); Erythrosine lake; Erythrosine sodium; Erythrosine TB; Erythrosine TB extra; FD & C red no. 3; FD and C Red 3; FDC Red 3; FDC Red 3 dye; Food Color Red 3; Food Dye Red 3; Food Red 14; Food Red 3; Hexacert Red No. 3; Hexacol erythrosine BS; Iodoeosin; LB-Rot 1; Maple erythrosine; New pink bluish geigy; Red Dye No. 3; Schultz No. 887; Sodium erythrosin; Tetraiodofluorescein sodium salt; Tif na; Usacert Red No. 3

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401222D          

 88 96  0  0  0  0            999 V2000
   12.0115    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1223   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0276    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2983   -5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2036   -4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3143   -5.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8863    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8426    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1385   -2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1873   -2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4833   -5.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4396   -5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7802    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5110    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2011    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3241    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6457   -7.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3002    0.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 82 41  1  0  0  0  0
 83 35  1  0  0  0  0
 83 44  1  0  0  0  0
 84 36  1  0  0  0  0
 84 43  1  0  0  0  0
 85 37  1  0  0  0  0
 85 46  1  0  0  0  0
 86 38  1  0  0  0  0
 86 45  1  0  0  0  0
 87 39  1  0  0  0  0
 87 48  1  0  0  0  0
 88 40  1  0  0  0  0
 88 47  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4915

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

> <INCHI_IDENTIFIER>
InChI=1/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2

> <INCHI_KEY>
InChIKey=GDSRMADSINPKSL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
118.76411575027456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_EXACT_MASS>
1296.42258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H80O40

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹.2³³,³⁶]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-14.166685165333334

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
1297.1248

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.828617002641838

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.469593904452827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9479880658820568

> <JCHEM_POLAR_SURFACE_AREA>
633.2000000000004

> <JCHEM_REFRACTIVITY>
259.3064000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2³,⁶.2⁸,¹¹.2¹³,¹⁶.2¹⁸,²¹.2²³,²⁶.2²⁸,³¹.2³³,³⁶]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4915

> <NAME>
gamma-Cyclodextrin

> <CAS>
17465-86-0

> <SYNONYMS>
.gama.-cyclodextrin; Cyclomaltooctaose; Cyclooctaamylose; Cyclooctakis-(1->4)-(a-D-glucopyranose); Cyclooctapentylose; Dexy Pearl gamma-100; g-Cyclodextrin; gamma-Dextrin; Ringdex c; Schardinger gamma-dextrin; γ-Cyclodextrin

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 52 56  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5901    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 26  7  1  0  0  0  0
 26 21  2  0  0  0  0
 26 24  1  0  0  0  0
 27  8  1  0  0  0  0
 27 22  2  0  0  0  0
 27 25  1  0  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  2  0  0  0  0
 29 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 23  2  0  0  0  0
 31 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  2  0  0  0  0
 32 19  1  0  0  0  0
 33  9  2  0  0  0  0
 33 21  1  0  0  0  0
 34 10  2  0  0  0  0
 34 22  1  0  0  0  0
 35 20  1  0  0  0  0
 36 23  1  0  0  0  0
 36 35  1  0  0  0  0
 37 28  2  0  0  0  0
 37 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38  3  1  0  0  0  0
 38 24  1  0  0  0  0
 38 31  2  0  0  0  0
 39  4  1  0  0  0  0
 39 25  1  0  0  0  0
 39 32  1  0  0  0  0
 40 35  2  0  0  0  0
 50 33  1  0  0  0  0
 50 41  2  0  0  0  0
 50 42  2  0  0  0  0
 50 43  1  0  0  0  0
 51 34  1  0  0  0  0
 51 44  2  0  0  0  0
 51 45  2  0  0  0  0
 51 46  1  0  0  0  0
 52 36  2  0  0  0  0
 52 47  1  0  0  0  0
 52 48  1  0  0  0  0
 52 49  2  0  0  0  0
M  CHG  2  38   1  43  -1
M  END
> <DATABASE_ID>
T3D4916

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(C(=O)C=C1)=S(O)(O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)

> <INCHI_KEY>
InChIKey=MNEJSIQJOSRAAA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
78.47759546061788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
764.153207452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H36N2O10S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulfanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
3.08159460721141

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MASS>
764.884

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.5275042556800367

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.213292916540608

> <JCHEM_PKA_STRONGEST_BASIC>
3.5252211265603264

> <JCHEM_POLAR_SURFACE_AREA>
192.41999999999996

> <JCHEM_REFRACTIVITY>
216.49210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[4-({3-[dihydroxy(oxo)-λ⁶-sulfanylidene]-4-oxocyclohexa-1,5-dien-1-yl}(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)ammonio}methyl)benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4916

> <NAME>
Fast green FCF

> <CAS>
2353-45-9

> <SYNONYMS>
Aizen Food Green No. 3; C.I. 42053; C.I. Food green 3; C.I. Food Green 3, disodium salt; FD & C green no. 3; FD and C Green No. 3; FD&C Green No. 3; Food Green 3; Food Green No. 3; N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium hydroxide inner salt, 9CI; Solid green FCF; Zelen potravinarska 3; Zelen stala FCF

> <TYPES>
Organic Compound; Amine; Ester; Food Toxin; Metabolite; Dye; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401222D          

  9  8  0  0  0  0            999 V2000
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4917

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)COC(C)CO

> <INCHI_IDENTIFIER>
InChI=1/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=DUFKCOQISQKSAV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
14.77634726831576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
134.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxypropoxy)propan-1-ol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.42250453966666673

> <ALOGPS_LOGS>
0.48

> <JCHEM_MASS>
134.1736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.078786606429766

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.460585412869186

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863155783836799

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
34.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropoxy)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4917

> <NAME>
Polypropylene glycol (m w 1,200-3,000)

> <CAS>
25322-69-4

> <SYNONYMS>
2-(2-Hydroxypropoxy)-1-propanol; 2-(2-Hydroxypropoxy)propanol; alpha-Hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl)); alpha-Hydro-omega-hydroxypoly(oxypropylene); Desmophen 360C; Emkapyl; Jeffox PPG 400; Laprol 2002; Laprol 702; Lineartop e; Methyloxirane homopolymer; Napter E 8075; Niax polyol ppg 4025; Niax PPG; Niax ppg 1025; Niax ppg 3025; Niax ppg 425; Polyglycol P 400; Polyglycol P-2000; Polyglycol P-4000; Polyglycol type P1200; Polyglycol type P2000; Polyglycol type P250; Polyglycol type P3000; Polyglycol type P400; Polyglycol type P750; Polyoxypropylene glycol; Polypropylene glycol; Polypropylene glycol (m W 1,200-3,000); PPG?; Voranol P 1010

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401222D          

 15 16  0  0  0  0            999 V2000
    4.4685    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    1.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -0.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4918

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)OC1CC2CCC1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3

> <INCHI_KEY>
InChIKey=FAFMZORPAAGQFV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.687925497741134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
210.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.131119141666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
210.3126

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039714062654326

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.09270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4918

> <NAME>
Isobornyl propionate

> <CAS>
2756-56-1

> <SYNONYMS>
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl propionate; 1-Aminocyclohexanecarboxylic acid; Exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl propionate; Exo-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl propanoate; Exo-2-Bornyl propionate; Exo-2-Camphanyl propionate; FEMA 2163; Iso-bornyl N-propionate; Isoborneol, propionate; Isoborneol, propionate (8CI); Isobornyl propanoate; Isobornyl propionic acid; So-bornyl N-propionate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 18 18  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4920

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=O)(OCC)OC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=WYMSBXTXOHUIGT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.971328819549434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
275.055873697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14NO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 4-nitrophenyl phosphate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.4253368926666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
275.195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.16885906953311

> <JCHEM_POLAR_SURFACE_AREA>
90.58000000000001

> <JCHEM_REFRACTIVITY>
64.69830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paraoxon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4920

> <NAME>
Paraoxon

> <CAS>
311-45-5

> <SYNONYMS>
O,O-Diethyl-O-p-nitrophenylphosphoric acid

> <TYPES>
Organic Compound; Pesticide; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 21 22  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  4  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4921

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=NC(=O)NC1=CC=C(Cl)C=C1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

> <INCHI_KEY>
InChIKey=QQQYTWIFVNKMRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.033413658902653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.032061659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9ClF2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-[(2,6-difluorophenyl)(hydroxy)methylidene]urea

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.9771427470000003

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
310.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.75007227328343

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.552575664521064

> <JCHEM_PKA_STRONGEST_BASIC>
-6.016222212005145

> <JCHEM_POLAR_SURFACE_AREA>
61.690000000000005

> <JCHEM_REFRACTIVITY>
75.3934

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimilin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4921

> <NAME>
Diflubenzuron

> <CAS>
35367-38-5

> <SYNONYMS>
1-(4-Chlorophenyl)-3-(2,6-difluorobenzoyl)urea; 1-(p-Chlorophenyl)-3-(2,6-difluorobenzoyl)-Urea; 1-(p-Chlorophenyl)-3-(2,6-difluorobenzoyl)urea; Astonex; Difluron; Dimilin; Dimilin G1; Dimilin G4; Dimilin ODC-45; Dimilin WP-25; Dioflubenzuron; Duphacid; Larvakil; Micromite; N-(((4-Chlorophenyl)amino)carbonyl)-2,6-difluorobenzamide; N-(4-Chlorophenyl)-N'-(2,6-difluorobenzoyl)urea; N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide; N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide; N-[[(4-Chlorophenyl)amino]carbonyl]-2,6-difluorobenzamide, 9CI; N-[[(4-Chlorophenyl)amno]carbonyl]-2,6-difluorobenzamide; Philips-duphar PH 60-40; Thompson Hayward 6040; Thompson-Hayward 6040; Thompson-hayward TH6040

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Amide; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0424

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-3-1-2-8(6-10)9-4-5-11(14)12(15)7-9/h1-7H

> <INCHI_KEY>
InChIKey=JHBVPKZLIBDTJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.833135079324638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-4-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloro-4-(3-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0424

> <NAME>
3,3',4-Trichlorobiphenyl

> <CAS>
37680-69-6

> <SYNONYMS>
3,3',4-PCB; 3,3',4-Trichloro-1,1'-biphenyl; 3,4,3'-Trichlorobiphenyl; PCB 35

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 29 31  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4923

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(C)=C(C=C1\N=N\C1=C(O)C2=CC=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

> <INCHI_KEY>
InChIKey=DZCOAQKTFAIFRV-FMQUCBEESA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37013312590847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
436.039892256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N2O7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.5008539874290739

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
436.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.233894905844731

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.10930498742149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.02696156849086384

> <JCHEM_POLAR_SURFACE_AREA>
153.69

> <JCHEM_REFRACTIVITY>
110.13549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(E)-2-(2,4-dimethyl-5-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4923

> <NAME>
C.I. Food Red 1

> <CAS>
4548-53-2

> <SYNONYMS>
3-[(2,4-Dimethyl-5-sulfophenyl)azo]-4-hydroxy-1-naphthalenesulfonic acid, 9CI; C.I. 14700; C.I. food red 1; FD and C Red No. 4; Ponceau Red SX; Ponceau SX

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401222D          

 17 19  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4924

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

> <INCHI_KEY>
InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.79250979028369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.9673850986666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
222.2387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.633052185880715

> <JCHEM_PKA_STRONGEST_BASIC>
-5.361353235038935

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.9712

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4924

> <NAME>
Flavone

> <CAS>
525-82-6

> <SYNONYMS>
2-Phenyl-4-chromone; 2-Phenyl-4H-1-benzopyran-4-one; 2-Phenyl-4H-benzopyran-4-one; 2-Phenyl-4H-chromen-4-one; 2-Phenylbenzopyran-4-one; 2-Phenylchromone

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 14 14  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  6  0  0  0
  4  8  1  6  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3 12  1  6  0  0  0
  4 13  1  1  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4926

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(O)COC([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1

> <INCHI_KEY>
InChIKey=SRBFZHDQGSBBOR-IOVATXLUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.30615672743472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.91

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.78626315175902

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31062424774241

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265718350182684

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.96089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-xylose

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4926

> <NAME>
D-Xylose

> <CAS>
58-86-6

> <SYNONYMS>
D-(+)-Xylose; D-Xylo-pentose; Wood sugar; Xylo-pfan; Xylomed; Xylose; Xyloside

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401222D          

 10 10  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4927

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=C1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3

> <INCHI_KEY>
InChIKey=MOYAFQVGZZPNRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.63601868580359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
136.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(propan-2-ylidene)cyclohex-1-ene

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.118221156666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
136.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.2862

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpinolene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4927

> <NAME>
Terpinolene

> <CAS>
586-62-9

> <SYNONYMS>
1,4(8)-p-Menthadiene; 1,4(8)-Terpadiene; 1-Methyl-4-(1-methylethylidene)-1-cyclohexene; 1-Methyl-4-(1-methylethylidene)-Cyclohexene; 1-Methyl-4-(1-methylethylidene)cyclohexene, 9CI; 1-Methyl-4-(propan-2-ylidene)cyclohexene; 1-Methyl-4-isopropylidene-1-cyclohexene; 4-Isopropylidene-1-methyl-cyclohexene; 4-Isopropylidene-1-methylcyclohexene; alpha -Terpinolene; alpha-Terpinolene; Cyclohexene, 3-methyl-6-(1-methylethylidene)- (9CI); FEMA 3046

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401222D          

 24 23  0  0  0  0            999 V2000
    2.9980    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4928

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

> <INCHI_KEY>
InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67434586744085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
280.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z)-octadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MASS>
280.4455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linoleic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4928

> <NAME>
Linoleic acid

> <CAS>
60-33-3

> <SYNONYMS>
(9Z,12Z)-9,12-Octadecadienoate; (9Z,12Z)-9,12-Octadecadienoic acid; (Z,Z)-9,12-Octadecadienoate; (Z,Z)-9,12-Octadecadienoic acid; 9-cis,12-cis-Linoleate; 9-cis,12-cis-Linoleic acid; 9Z,12Z-Linoleate; 9Z,12Z-Linoleic acid; 9Z,12Z-Octadecadienoate; 9Z,12Z-Octadecadienoic acid; All-cis-9,12-Octadecadienoate; All-cis-9,12-Octadecadienoic acid; cis,cis-Linoleate; cis,cis-Linoleic acid; cis-9,cis-12-Octadecadienoate; cis-9,cis-12-Octadecadienoic acid; cis-D9,12-Octadecadienoate; cis-D9,12-Octadecadienoic acid; Emersol 315; Extra Linoleic 90; Linolate; Linoleate; Linolic acid; Polylin 515; Unifac 6550

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401222D          

 12 13  0  0  1  0            999 V2000
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4930

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@@]([H])(C(C)=CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=GRWFGVWFFZKLTI-IUCAKERBSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.209225733386646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
136.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
136.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-α-pinene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4930

> <NAME>
(-)-alpha-Pinene

> <CAS>
7785-26-4

> <SYNONYMS>
(-)-a-pinene; (-)-a-Pinene; (-)-α-Pinene; (1S)-(-)-a-Pinene; (1S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene; (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; 1S,5S-(-)-alpha-Pinene; 1S-(-)-a-Pinene; 1S-a-Pinene; L-a-Pinene

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401232D          

 36 35  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5736   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8591   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  CHG  1  36   1
M  END
> <DATABASE_ID>
T3D4932

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=VUHVIYBUEGOBMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
75.0405759960151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
508.581577793

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C35H74N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecyl(hexadecyl)dimethylazanium

> <ALOGPS_LOGP>
7.81

> <JCHEM_LOGP>
9.789847503528254

> <ALOGPS_LOGS>
-8.27

> <JCHEM_MASS>
508.9682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
178.67389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecyl(hexadecyl)dimethylazanium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4932

> <NAME>
Dimethyl dialkyl ammonium chloride

> <CAS>
8001-54-5

> <SYNONYMS>
Dialkyldimethylammonium chloride; Dimethyldialkylammonium chloride

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0426

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7H

> <INCHI_KEY>
InChIKey=YZANRISAORXTHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.945779240307075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-4-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,4'-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0426

> <NAME>
3,4,4'-Trichlorobiphenyl

> <CAS>
38444-90-5

> <SYNONYMS>
3,4,4'-PCB; 3,4,4'-Trichloro-1,1'-biphenyl; PCB 36

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401232D          

 20 21  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4933

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=CC=C(OC(=O)C2=CC=CC=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O3/c1-17(2,3)12-8-10-13(11-9-12)20-16(19)14-6-4-5-7-15(14)18/h4-11,18H,1-3H3

> <INCHI_KEY>
InChIKey=DBOSBRHMHBENLP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.041429363330117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butylphenyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.526172177666668

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
270.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668330119635117

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2912543960348595

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
78.5077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylphenyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4933

> <NAME>
4-tert-Butylphenyl salicylate

> <CAS>
87-18-3

> <SYNONYMS>
4-Tert-Butylphenyl salicylate; 4-Tert-butylphenyl salicylate; 4-Tert-butylphenyl salicylic acid; Benzoic acid, 2-hydroxy-, 4-(1,1-dimethylethyl)phenyl ester; P-Terc.butylfenylester kyseliny salicylove; P-Tert-butylphenyl salicylate; P-Tert-butylphenylsalicylate; Salicyclic acid p-tert-butylphenyl ester; Salicylic acid p-tert-butylphenyl ester; Salicylic acid, p-tert-butylphenyl ester; Seesorb 202; Sumisorb 90; UV Absorber NL 3; UV Absorber NL/3; Viosorb 90

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401232D          

 13 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4934

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

> <INCHI_KEY>
InChIKey=XSAYZAUNJMRRIR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.932909151920736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(naphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5203700913333336

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
170.2072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.023986460141458

> <JCHEM_PKA_STRONGEST_BASIC>
-7.394047561066229

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.91100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetonaphthone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4934

> <NAME>
Methyl beta-naphthyl ketone

> <CAS>
93-08-3

> <SYNONYMS>
1-(2-Naphthalenyl)-Ethanone; 1-(2-Naphthalenyl)ethanone; 1-(2-Naphthyl)ethanone; 1-(Naphthalen-2-yl)ethanone; 1-(Naphthalenyl)-Ethanone; 1-(Naphthyl)ethan-1-one; 1-Naphthalen-2-yl-ethanone; 2'-Acetonaphthone; 2-Acetonaphthone; 2-ACETYL NAPHTHALENE; 2-Acetylnaphthalene; 2-Naphthyl methyl ketone; Acetonaphthone; beta -acetonaphthalene; beta -acetonaphthone; beta -acetylnaphthalene; beta -methyl naphthyl ketone; beta -naphthyl methyl ketone; beta-Acetonaphthalene; beta-Acetonaphthone; beta-Acetylnaphthalene; beta-Naphthyl methyl ketone; Cetone D; Ketone, methyl 2-naphthyl; Methyl 2-naphthyl ketone; Methyl b-naphthyl ketone; Methyl beta -naphthyl ketone; Methyl β-naphthyl ketone; Oranger crystals; Oranger cyrstals

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Natural Compound; Food Additive

$$$$

  Mrv0541 09111401232D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4935

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.217343691823746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
150.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl benzoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.3335307346666667

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
150.1745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890122491013475

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.831900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl benzoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4935

> <NAME>
Ethyl benzoate

> <CAS>
93-89-0

> <SYNONYMS>
2,4-Dihydroxy-6-methylbenzoate; 2,4-Dihydroxy-6-methylbenzoic acid; 2-Methoxy-1-phenyl-ethanone; 4,6-Dihydroxy-O-toluic acid; Benzoic acid, C12-13-alkyl esters; Benzoic acid, C14-15-alkyl esters; Benzoic acid, C9-11-alkyl esters; Benzoic acid, ethyl ester; Benzoic acid,ethyl ester; Benzoic ether; Benzoyl ethyl ether; Ethyl benzenecarboxylate; Ethyl benzoic acid; Ethylester kyseliny benzoove; FEMA 2422; O-Orsellinic acid; Orsellinate

> <TYPES>
Organic Compound; Solvent; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09111401232D          

 29 31  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4937

> <DATABASE_NAME>
t3db

> <SMILES>
CC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

> <INCHI_KEY>
InChIKey=TXUZVZSFRXZGTL-QPLCGJKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32176471666882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
387.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.694083271247523

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
387.514

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.451543917742212

> <JCHEM_PKA_STRONGEST_BASIC>
8.664567448690223

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.4117

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxytamoxifen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4937

> <NAME>
4-Hydroxytamoxifen

> <CAS>
68047-06-3

> <SYNONYMS>
4-(1-{[4-(2-Dimethylamino-ethoxy)-phenyl]-phenyl-methylene}-propyl)-phenol; 4-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-1-phenyl-1-buten-2-yl]phenol; 4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-1-phenylbut-1-en-2-yl]phenol; 4-{(1Z)-1-[{4-[2-(Dimethylamino)ethoxy]phenyl}(phenyl)methylene]propyl}phenol

> <TYPES>
Organic Compound; Amine; Ether; Drug; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401232D          

 10  9  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4938

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
InChIKey=OBETXYAYXDNJHR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.993637297134896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexanoic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MASS>
144.2114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144522018593806

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4938

> <NAME>
2-Ethylhexanoic acid

> <CAS>
149-57-5

> <SYNONYMS>
(+/-)-2-ETHYLHEXANOIC ACID; 2-Butylbutanoic acid; 2-Ethyl hexanoic acid; 2-Ethyl-1-hexanoic acid; 2-Ethyl-hexoic acid; 2-Ethyl-Hexonic acid; 2-Ethylcaproic acid; 2-Ethylcapronic acid; 2-Ethylhexanoate; 2-Ethylhexoic acid; 3-Heptanecarboxylic acid; alpha-Ethylcaproic acid; alpha-Ethylhexanoic acid; Butylethylacetic acid

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09111401232D          

 21 21  0  0  0  0            999 V2000
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4939

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCN1CC(C)OC(C)C1

> <INCHI_IDENTIFIER>
InChI=1/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3

> <INCHI_KEY>
InChIKey=YTOPFCCWCSOHFV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90993333345699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
297.303164875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H39NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethyl-4-tridecylmorpholine

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
6.129836063

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MASS>
297.5191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.356014901723668

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
93.18279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kalinin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4939

> <NAME>
Tridemorph

> <CAS>
81412-43-3

> <SYNONYMS>
2,6-Dimethyl-4-tridecyl-Morpholine; 2,6-Dimethyl-4-tridecylmorpholine; 2,6-Dimethyl-N-tridecyl-Morpholine; 4-Tridecyl-2,6-dimethylmorpholine; BASF 220F; Calixin; Calixine; Dimethyl-2,6 tridecyl-4 morpholine; Elbamorph; F 220 (Fungicide); Kalinin; Kalixin; N-Tridecyl-2,6-dimethylmorpholin; N-Tridecyl-2,6-dimethylmorpholine; Tridemorf; Tridemorphe

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09111401232D          

  9  9  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4941

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

> <INCHI_KEY>
InChIKey=HMNKTRSOROOSPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.836656836067988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylphenol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.627670548666667

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
122.1644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110941431188364

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478209902955332

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4941

> <NAME>
3-Ethylphenol

> <CAS>
620-17-7

> <SYNONYMS>
3-Ethyl-phenol

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401232D          

 22 23  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4942

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3

> <INCHI_KEY>
InChIKey=RYAUSSKQMZRMAI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33658827183585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.256214683

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H33NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(4-tert-butylphenyl)methyl]propyl}-2,6-dimethylmorpholine

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.172551147666666

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
303.4821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.492169975590741

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
95.00629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
corbel

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4942

> <NAME>
Fenpropimorph

> <CAS>
67306-03-0 and 67564-91-4

> <SYNONYMS>
4-[3-(4-Tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine; 4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine, 9CI; Corbel; Fenpropemorph; Fenpropimorphe; Funbas; Mildofix; Mistral; Mistral t; Power task

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Food Toxin; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09231415512D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4943

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.273253128595224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
90.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethan-1-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.2087446223333338

> <ALOGPS_LOGS>
0.81

> <JCHEM_MASS>
90.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121339814875743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457259649733503

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.053399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxyethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4943

> <NAME>
2-Ethoxyethanol

> <CAS>
110-80-5

> <SYNONYMS>
2-Ethoxy-Ethanol; 2-Ethoxyethanol (cellosolve); 2-Ethoxyethyl alcohol; Athylenglykol-monoathylather; beta-Ethoxyethanol; Bikanol E 1; Bikanol E1; Cellosolve; Cellosolve solvent; Cellosolve(R); Celosolv; Dowanol 8; Dowanol ee; Ee solvent; EGEE; Emkanol; Eter monoetilico del etilenglicol; Ether monoethylique de L'ethylene-glycol; Ethoxyethanol; Ethyl 2-hydroxyethyl ether; Ethyl cellosolve; Ethyl ethylene glycol; Ethyl glycol; Ethyl icinol; Ethyl-2-hydroxyethyl ether; Ethylene glycol ethyl ether; Ethylene glycol monoethyl ether; Ethylene glycol monoethyl ether (egmee); Ethylethylene glycol; Etoksyetylowy alkohol; ETX; Glycol ether ee; Glycol ethyl ether; Glycol monoethyl ether; HOCH2CH2OC2H5; HSDB 54; Hydroxy ether; Jeffersol ee; Oxitol; Plastiazan 60; Poly-solv ee; Solvid; Solvulose

> <TYPES>
Organic Compound; Solvent; Ether; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09171416082D          

 13 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4944

> <DATABASE_NAME>
t3db

> <SMILES>
O=N(=O)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

> <INCHI_KEY>
InChIKey=RJKGJBPXVHTNJL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.855790103888978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
173.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-nitronaphthalene

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.9027067619999998

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
173.1681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
49.8329

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4944

> <NAME>
1-Nitronaphthalene

> <CAS>
86-57-7

> <SYNONYMS>
alpha-Nitronaphthalene; Nitrol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Dye; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09171416082D          

  7  7  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4946

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

> <INCHI_KEY>
InChIKey=SECXISVLQFMRJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.702905175390992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
99.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidin-2-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.35593323266666665

> <ALOGPS_LOGS>
0.93

> <JCHEM_MASS>
99.1311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.695104608365737

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
27.1546

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylpyrrolidone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4946

> <NAME>
1-Methyl-2-pyrrolidone

> <CAS>
872-50-4

> <SYNONYMS>
1-Methyl-2-pyrrolidinone; 1-Methylazacyclopentan-2-one; N-Methyl-alpha-pyrrolidinone; N-Methyl-alpha-pyrrolidone; N-Methyl-gamma-butyrolactam; NMP

> <TYPES>
Organic Compound; Solvent; Amine; Amide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09171416092D          

 14 13  0  0  0  0            999 V2000
    3.1894   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4950

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCOP(=O)(OCCCl)OCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

> <INCHI_KEY>
InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.927419742707617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.953878505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12Cl3O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-chloroethyl) phosphate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.1072478773333323

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
285.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.063303096274995

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
56.1287

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-chloroethyl)phosphate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4950

> <NAME>
Tris(2-chloroethyl)phosphate

> <CAS>
115-96-8

> <SYNONYMS>
Phosphoric acid, tris(2-chloroethyl)ester; Tri(2-chloroethyl) phosphate; Tris(2-chloroethyl) orthophosphate; Tris(2-chloroethyl)phosphic acid; Tris(beta-chloroethyl) phosphate; Tris(chloroethyl)phosphate

> <TYPES>
Organic Compound; Organochloride; Plasticizer; Ester; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09171416242D          

 16 15  0  0  0  0            999 V2000
   -1.8414   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.5394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.5394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.5230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.5230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4953

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl

> <INCHI_IDENTIFIER>
InChI=1/C10H16Cl6/c1-3-6(12)10(16)8(14)4-7(13)9(15)5(2)11/h5-10H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=ZPSFPNSXYWWGRF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
31.598504431585333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
345.938316754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,6,7,8-hexachlorodecane

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.813164470666665

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MASS>
348.952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
74.9366

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,6,7,8-hexachlorodecane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4953

> <NAME>
2,3,4,6,7,8-Hexachlorodecane

> <TYPES>
Organic Compound; Organochloride; Coolant; Plastic; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09231415512D          

 14 13  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4955

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Cl)CCC(Cl)CCC(Cl)C(C)Cl

> <INCHI_IDENTIFIER>
InChI=1/C10H18Cl4/c1-7(11)3-4-9(13)5-6-10(14)8(2)12/h7-10H,3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=HYJQVXHUENYDAK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.22574945303157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.016261404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18Cl4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,6,9-tetrachlorodecane

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.936813328666666

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MASS>
280.062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
66.5402

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6,9-tetrachlorodecane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4955

> <NAME>
2,3,6,9-Tetrachlorodecane

> <TYPES>
Organic Compound; Organochloride; Coolant; Plastic; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10221422272D          

  2  1  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  ISO  2   1   3   2   3
M  END
> <DATABASE_ID>
T3D4956

> <DATABASE_NAME>
t3db

> <SMILES>
[3H][3H]

> <INCHI_IDENTIFIER>
InChI=1S/H2/h1H/i1+2T

> <INCHI_KEY>
InChIKey=UFHFLCQGNIYNRP-JMRXTUGHSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
0.7414234180599918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
6.032098536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
H2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(³H₂)dihydrogen

> <JCHEM_MASS>
6.032098536

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tritium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4956

> <NAME>
Tritium

> <CAS>
10028-17-8

> <SYNONYMS>
(3)H2; T2

> <TYPES>
Pollutant; Natural Compound; Radioactive

$$$$

  Mrv0541 10011413432D          

 27 28  0  0  0  0            999 V2000
    2.6164    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    2.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    1.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 15  4  2  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20  3  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  2  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 11  1  0  0  0  0
 26 14  1  0  0  0  0
 27 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4957

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\NCCSCC1=CC=C(CN(C)C)O1)N1CCN(C)CC1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H29N5O3S/c1-19(2)12-15-4-5-16(25-15)14-26-11-6-18-17(13-22(23)24)21-9-7-20(3)8-10-21/h4-5,13,18H,6-12,14H2,1-3H3/b17-13+

> <INCHI_KEY>
InChIKey=LBKISORLSHHLLV-GHRIWEEISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.576853389697845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.199110509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H29N5O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(4-methylpiperazin-1-yl)-2-nitroethenyl]amine

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.2116459826666648

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
383.509

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.300958460837503

> <JCHEM_POLAR_SURFACE_AREA>
80.71

> <JCHEM_REFRACTIVITY>
116.49779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}[(E)-1-(4-methylpiperazin-1-yl)-2-nitroethenyl]amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4957

> <NAME>
(E)-N-[2-[[5-(Dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine

> <CAS>
102787-23-5

> <TYPES>
Pesticide; Synthetic Compound

$$$$

  Mrv0541 10021414552D          

 18 20  0  0  1  0            999 V2000
    0.0990   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -1.0089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8837   -1.2639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8837    0.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  6  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
  7 15  1  6  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
  5 17  1  1  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4958

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.101513287394177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
251.101839307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.1903258086666668

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
251.2419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.785037392200316

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886733809059407

> <JCHEM_PKA_STRONGEST_BASIC>
5.0010343021355625

> <JCHEM_POLAR_SURFACE_AREA>
119.31000000000002

> <JCHEM_REFRACTIVITY>
61.6849

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxyadenosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4958

> <NAME>
Deoxyadenosine

> <CAS>
958-09-8

> <SYNONYMS>
1-(6-Amino-9H-purin-9-yl)-1,2-dideoxy-b-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1,2-dideoxy-beta-D-Ribofuranose; 1-(6-Amino-9H-purin-9-yl)-1,2-dideoxy-beta-delta-Ribofuranose; 2'-Deoxyadenosine; 2-Deoxyadenosine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-b-D-erythro-pentofuranosyl)adenine; 9-(2-Deoxy-b-D-ribofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine; 9-(2-Deoxy-beta-D-ribofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-9H-Purin-6-amine; 9-(2-Deoxy-beta-delta-erythro-pentofuranosyl)adenine; 9-(2-Deoxy-beta-delta-ribofuranosyl)-9H-Purin-6-amine; Adenine deoxyribonucleoside; Adenine deoxyribose; Adenine-9 2-deoxy-b-D-erythro-Pentofuranoside; Adenine-9 2-deoxy-beta-D-erythro-Pentofuranoside; Adenine-9 2-deoxy-beta-delta-erythro-Pentofuranoside; Adenyldeoxyriboside; DA; Desoxyadenosine

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10021414562D          

 13 12  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1894    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3328    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4960

> <DATABASE_NAME>
t3db

> <SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m0/s1

> <INCHI_KEY>
InChIKey=RGHNJXZEOKUKBD-RSJOWCBRSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.009250507161774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
196.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
196.1553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
38.270999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-galactonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4960

> <NAME>
Galactonic acid

> <CAS>
13382-27-9

> <SYNONYMS>
D-galactonate; D-galactonic acid; Galactonate

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10021414572D          

 28 31  0  0  1  0            999 V2000
    0.7293   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4660    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.9688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  1  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  1  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  1  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 16 25  1  6  0  0  0
 21 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4961

> <DATABASE_NAME>
t3db

> <SMILES>
C[C@H](CCC(O)=O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17?,18-,19?,20?,21+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=KXGVEGMKQFWNSR-TXNNXGFQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.61955459696782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(2S,5R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.7912592536666683

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
392.572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396318179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656794864149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3511899140388809

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.19679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,5R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4961

> <NAME>
Deoxycholic acid

> <CAS>
83-44-3

> <SYNONYMS>
5b-Cholanic acid-3a,12a-diol; 5b-Deoxycholate; 5b-Deoxycholic acid; 7-Deoxycholate; 7-Deoxycholic acid; Cholerebic; Cholorebic; Degalol; Deoxy-Cholate; Deoxy-Cholic acid; Deoxycholatate; Deoxycholate; Deoxycholatic acid

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10021415002D          

 27 30  0  0  1  0            999 V2000
    0.2423    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366    0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1071   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4829    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    3.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  1  1  6  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  6  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  6  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  6  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 17 25  1  1  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4963

> <DATABASE_NAME>
t3db

> <SMILES>
C[C@H](CCC(O)=O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18?,19-,20?,21?,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=SMEROWZSTRWXGI-HRFHTWGISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.91994304634645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
376.297745146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(2S,5R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.022070320666666

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MASS>
376.5726

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396321121705

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.791043111632056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569565580180343

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.68129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,5R,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4963

> <NAME>
Lithocholic acid

> <CAS>
434-13-9

> <SYNONYMS>
(3a,5b)-3-hydroxy-cholan-24-oate; (3a,5b)-3-hydroxy-cholan-24-oic acid; 3a-Hydroxy-5b-cholan-24-oate; 3a-Hydroxy-5b-cholan-24-oic acid; Lithocholate

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10021415012D          

  8  8  0  0  0  0            999 V2000
    0.9802   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    0.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4965

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1CCC=N1

> <INCHI_IDENTIFIER>
InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)

> <INCHI_KEY>
InChIKey=DWAKNKKXGALPNW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.725089642206152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
113.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-2.279439073313947

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
113.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8219556318598356

> <JCHEM_PKA_STRONGEST_BASIC>
6.073045352102196

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
27.3973

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-pyrroline-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4965

> <NAME>
1-Pyrroline-5-carboxylic acid

> <CAS>
2906-39-0

> <SYNONYMS>
(S)-1-pyrroline-5-carboxylate; 1-Pyrroline-5-carboxylate; 3,4-Dihydro-2h-pyrrole-2-carboxylate; 3,4-Dihydro-2h-pyrrole-2-carboxylic acid; D1-Pyrroline-5-carboxylate; D1-Pyrroline-5-carboxylic acid; delta(1)Pyrroline-5-carboxylate; delta-1-Pyrroline-5-carboxylate; delta-1-Pyrroline-5-carboxylic acid; DL-1-Pyrroline-5-carboxylate; DL-1-Pyrroline-5-carboxylic acid; L-1-Pyrroline-5-carboxylate; L-delta 1-Pyrroline-5-carboxylate; Pyrroline 5-carboxylate; Pyrroline-5-carboxylate

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10021415012D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4966

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CC(O)=O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8,10-11H,5H2,(H,12,13)

> <INCHI_KEY>
InChIKey=KHTAGVZHYUZYMF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36776799326701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
182.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.677093841666667

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
182.1733

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.366546387463833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9429308279967894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1637676884793553

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
45.309

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mhpha

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4966

> <NAME>
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid

> <CAS>
3247-75-4

> <SYNONYMS>
(3-Hydroxyphenyl)hydracrylate; (3-Hydroxyphenyl)hydracrylic acid; 3'-Hydroxyphenylhydracrylic acid; 3-(3-Hydroxyphenyl)-3-hydroxypropanoate; 3-(3-Hydroxyphenyl)-3-hydroxypropionate; 3-(3-Hydroxyphenyl)-3-hydroxypropionic acid; 3-(3-Hydroxyphenyl)hydracrylate; 3-(3-Hydroxyphenyl)hydracrylic acid; 3-(m-Hydroxyphenyl)hydracrylate; 3-(m-Hydroxyphenyl)hydracrylic acid; 3-Hydroxy-3-(3-hydroxyphenyl)propionic acid; 3-Hydroxyphenyl-hydracrylic acid; b-(m-Hydroxyphenyl)hydracrylate; b-(m-Hydroxyphenyl)hydracrylic acid; beta-(m-Hydroxyphenyl)hydracrylate; beta-(m-Hydroxyphenyl)hydracrylic acid; HPHPA

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10021415022D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4967

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CC1=CC(=O)C(=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)

> <INCHI_KEY>
InChIKey=AHMIDUVKSGCHAU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.117838866980208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
195.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.0996093301828904

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
195.1721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8696975640830837

> <JCHEM_PKA_STRONGEST_BASIC>
9.06375153550613

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
49.478100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4967

> <NAME>
L-Dopaquinone

> <CAS>
110810-88-3

> <SYNONYMS>
(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid; (2S)-2-ammonio-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate; (2S)-2-azaniumyl-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate; 3-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-alanine; 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine; L-dopaquinone; o-Dopaquinone

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0429

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6H

> <INCHI_KEY>
InChIKey=VTLYHLREPCPDKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.31588210738125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloro-3-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,3'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0429

> <NAME>
2,2',3,3'-Tetrachlorobiphenyl

> <CAS>
38444-93-8

> <SYNONYMS>
2,2',3,3'-PCB; 2,2',3,3'-Tetrachloro-1,1'-biphenyl; PCB 40

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10151420132D          

 20 19  0  0  0  0            999 V2000
    2.4453    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4977

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.076895292620662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
292.090665498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-5.221794972590925

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
292.2426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3561392481671977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.48618497073977

> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728965

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
62.34560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edta

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4977

> <NAME>
Edetic Acid

> <CAS>
62-33-9

> <SYNONYMS>
(ethane-1,2-diyldinitrilo)tetraacetic acid; (Ethylenedinitrilo)tetraacetic acid; 2,2',2'',2'''-(1,2-Ethanediyldinitrilo)tetraacetic acid; 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid; EDTA; Ethylenediamine tetraacetic acid; Ethylenediaminetetraacetic acid; N,N'-1,2-Ethanediylbis[N-(carboxymethyl)glycine]

> <TYPES>
Drug; Anticoagulant; Metabolite; Chelating Agent; Synthetic Compound; Food Additive

$$$$

  Mrv0541 10151420132D          

 21 22  0  0  1  0            999 V2000
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -2.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  1  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
  8 12  1  1  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  1  0  0  0
 16  9  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
  4 18  1  6  0  0  0
  6 19  1  1  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4978

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=CC(=N)N=C2O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.35697259932505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
243.085520541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-1.8193798240000003

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
243.2166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.564997810164474

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.825221512969792

> <JCHEM_PKA_STRONGEST_BASIC>
2.411712784355344

> <JCHEM_POLAR_SURFACE_AREA>
129.60000000000002

> <JCHEM_REFRACTIVITY>
65.9573

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-ara C

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4978

> <NAME>
Cytarabine

> <CAS>
147-94-4

> <SYNONYMS>
(beta-D-arabinofuranosyl)cytosine; 1-Arabinofuranosylcytosine; 1-beta -D-Arabinofaranosylcytosine; 1-beta -D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone; 1-beta -D-Arabinofuranosylcytosine; 1-beta-D-Arabinofaranosylcytosine; 1-beta-D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone; 1-beta-D-Arabinofuranosyl-Cytosine; 1-beta-D-Arabinofuranosylcytosine; 1-beta-D-Arabinofuranosylcytosine, Cytosine Arabinoside; 1-beta-D-Arabinosyl-Cytosine; 1-beta-D-Arabinosylcytosine; 1beta -Arabinofuranasylcytosine; 1beta -D-Arabinofuranosylcytosine; 1beta -D-Arabinosylcytosine; 1beta-Arabinofuranasylcytosine; 1beta-D-Arabinofuranosylcytosine; 1beta-D-Arabinosylcytosine; 2(1H)-Pyrimidinone, 4-amino-1- -D-arabinofuranosyl; 4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin; 4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine; 4-Amino-1-b-D-arabinofuranosyl-2-(1H)-pyrimidinone; 4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone; 4-amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one; Alexan; Ara-C; Arabinocytidine; Arabinofuranosyl Cytidine; Arabinofuranosylcytosine; Arabinosylcytosine; Arabitin; AraC; Aracytidine; Aracytin; Aracytine; Arafcyt; beta -arabinosylcytosine; beta -cytosine arabinoside; beta -D-arabinosylcytosine; beta-Ara c; beta-Arabinosylcytosine; beta-Cytosine arabinoside; beta-D-Arabinosylcytosine; Citarabina; Cytarabin; Cytarabina; Cytarabine liposome injection; Cytarabinoside; Cytarabinum; Cytonal; Cytosar; Cytosar-U; Cytosine 1-beta-D-arabinofuranoside; Cytosine arabinofuranoside; Cytosine arabinose; Cytosine arabinoside; Cytosine beta-D-arabinofuranoside; Cytosine beta-D-arabinoside; Cytosine, beta -D-arabinoside; Cytosine, beta-D-arabinoside; Cytosine-1-beta-D-arabinofuranoside; Cytosine-1-beta-D-arabinofuranoside hydrochloride; Cytosine-beta -arabinoside; Cytosine-beta -D-arabinofuranoside; Cytosine-beta-arabinoside; Cytosine-beta-D-arabinofuranoside; cytosine-β-D-arabinofuranoside; Cytosinearabinoside; Depocyt; Depocyte; Erpalfa; Iretin; Spongocytidine; Tarabine; Udicil

> <TYPES>
Drug; Antimetabolite, Antineoplastic; Immunosuppressive Agent; Antiviral Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 10151420132D          

 15 15  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4979

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)NCC(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
InChIKey=JWZZKOKVBUJMES-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.64958804103665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
211.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.24020568214781182

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
211.2576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652982295112583

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.814518857707053

> <JCHEM_PKA_STRONGEST_BASIC>
8.960251879660621

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.3977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoproterenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4979

> <NAME>
Isoprenaline

> <CAS>
7683-59-2

> <SYNONYMS>
(+-)-Isoprenaline; (+-)-Isoproterenol; (±)-isoprenaline; (±)-isoproterenol; 1-(3,4-Dihydroxyphenyl)-2-(isopropylamino)ethanol; 1-(3,4-Dihydroxyphenyl)-2-isopropylaminoethanol; 3,4-Dihydroxy-alpha-[(isopropylamino)methyl]benzyl alcohol; alpha-(Isopropylaminomethyl)protocatechuyl alcohol; Epinephrine Isopropyl Homolog; Isoprenalin; Isoprenalina; Isoprenalinum; Isopropydrin; Isopropyl noradrenaline; Isopropyladrenaline; Isopropylarterenol; Isopropylnoradrenaline; Isopropylnorepinephrine; Isoproterenol; Isoproterenol Chloride; Isuprel; L-Isopropylnoradrenaline; L-Isoproterenol; Medihaler-Iso; N-Isopropyl-beta-dihydroxyphenyl-beta-hydroxyethylamine; N-isopropyl-β-dihydroxyphenyl-β-hydroxyethylamine; N-Isopropylnoradrenaline; N-Isopropylnorepinephrine; Proternol L; Saventrine; α-(isopropylaminomethyl)protocatechuyl alcohol

> <TYPES>
Drug; Sympathomimetic; Cardiotonic Agent; Bronchodilator Agent; Metabolite; Adrenergic beta-Agonist; Synthetic Compound

$$$$

  Mrv0541 10151420132D          

 25 27  0  0  0  0            999 V2000
    7.0170   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478   -1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632   -1.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4981

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)N=C3O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)

> <INCHI_KEY>
InChIKey=HYAFETHFCAUJAY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23171147256097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
356.119463206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methyl)-4-hydroxy-2,5-dihydro-1,3-thiazol-2-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.600730962907883

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
356.439

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.66197119796855

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214089156162181

> <JCHEM_PKA_STRONGEST_BASIC>
5.658608146641962

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
97.7125

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pioglitazone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4981

> <NAME>
Pioglitazone

> <CAS>
111025-46-8

> <SYNONYMS>
(+-)-5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione; Actos; Actost; Glustin; Pioglitazona; Pioglitazone HCl; Pioglitazone Hydrochloride; Pioglitazonum

> <TYPES>
Drug; Hypoglycemic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0430

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-6-10(14)12(16)11(8)15/h1-6H

> <INCHI_KEY>
InChIKey=SEWHDNLIHDBVDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.379937264851918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,4-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0430

> <NAME>
2,2',3,4-Tetrachlorobiphenyl

> <CAS>
52663-59-9

> <SYNONYMS>
2,2',3,4-PCB; 2,2',3,4-Tetrachloro-1,1'-biphenyl; PCB 41

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10151420132D          

 32 35  0  0  1  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4915    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    1.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  6  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  2  1  1  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  1  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  1  0  0  0
 22 20  1  0  0  0  0
 21 23  1  6  0  0  0
 24 11  1  0  0  0  0
 25 14  2  0  0  0  0
 17 26  1  1  0  0  0
 27 18  2  0  0  0  0
 22 28  1  6  0  0  0
 12 29  1  1  0  0  0
 15 30  1  1  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4982

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.83389549066027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.199902243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29FO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6815696796666673

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
392.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.479946732889243

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42373529494919

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673865819

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
102.49289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexamethasone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4982

> <NAME>
Dexamethasone

> <CAS>
50-02-2

> <SYNONYMS>
1-Dehydro-16alpha -methyl-9alpha -fluorohydrocortisone; 1-Dehydro-16alpha-methyl-9alpha-fluorohydrocortisone; 1-Dehydro-16α-methyl-9α-fluorohydrocortisone; 16-alpha-Methyl-9-alpha-fluoro-1-dehydrocortisol; 16-alpha-Methyl-9-alpha-fluoro-delta1-hydrocortisone; 16-alpha-Methyl-9-alpha-fluoroprednisolone; 16alpha -Methyl-9alpha -fluoro-1-dehydrocortisol; 16alpha -Methyl-9alpha -fluoroprednisolone; 16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol; 16alpha-Methyl-9alpha-fluoro-delta1-hydrocortisone; 16alpha-Methyl-9alpha-fluoroprednisolone; 16α-Methyl-9α-fluoro-1-dehydrocortisol; 9-alpha-Fluoro-16-alpha-methylprednisolone; 9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; 9-Fluoro-11alpha -methylpregna-1,4-diene-3,20-dione; 9-Fluoro-16-methylprednisolone; 9A-FLUORO-16BETA-METHYLPREDNISOLONE; 9alpha -Fluoro-16alpha -methylprednisolone; 9alpha-fluoro-16alpha-methyl-Prednisolone; 9alpha-Fluoro-16alpha-methylprednisolone; 9α-Fluoro-16α-methylprednisolone; Aeroseb-D; Aeroseb-dex; Ak Dex Oph Otic Soln 0.1%; alpha -Fluoro-16-alpha -methylcortisol; Anaflogistico; Aphtasolon; Apo-dexamethasone; Auxiron; Azimycin (veterinary); Azium; Azium (veterinary); Baycadron; Bisu DS; Calonat; Corson; Corsone; Cortisumman; Decacortin; Decaderm; Decadron; Decagel; Decalix; Decasone; Decaspray; Dectancyl; Dekacort; delta1-9-alpha-Fluoro-16-alpha-methylcortisol; Delta1-9alpha-Fluoro-16alpha-methylcortisol; Deltafluorene; Dergramin; Desadrene; Desametasone; Desamethasone; Desameton; Deseronil; DEX; Dex-ide; DEXA; Dexa mamallet; Dexa-cortidelt; Dexa-cortisyl; Dexa-scheroson; Dexa-sine; Dexacidin; Dexacort; Dexacortal; Dexacortin; Dexadeltone; Dexafarma; Dexalona; Dexametasona; Dexametasone; Dexameth; Dexamethansone; Dexamethasone Acetate; Dexamethasone alcohol; Dexamethasone base; Dexamethasone intensol; Dexamethasone Sodium Phosphate; Dexamethasone-omega; Dexamethasonum; Dexamethazone; Dexapolcort; Dexapos; Dexaprol; Dexason; Dexasone; Dexasone 0.5mg; Dexasone 0.75mg; Dexasone 4mg; Dexasporin; Dexinolon; Dexinoral; Dexone; DEXONE 0.5; DEXONE 0.75; DEXONE 1.5; DEXONE 4; Dextelan; Dezone; Dinormon; DXM; DXMS; Fluormethylprednisolone; Fortecortin; Gammacorten; Hexadecadrol; Hexadrol; Hexadrol elixir; HL-dex; Isopto-dex; Lokalison f; Loverine; Luxazone; Maxidex; Maxidex Ont 0.1%; Maxidex Sus 0.1%; Maxitrol; Mediamethasone; Methylfluorprednisolone; Mexidex; Mymethasone; Naquasone (veterinary); Neomycin and polymyxin b sulfates and dexamethasone; Neomycin and polymyxin b sulphates and dexamethasone; NSC 34521; Ocu-trol; Oradexon; OZURDEX; Pet derm III; PHL-dexamethasone; Pms Dexamethasone Elixir 0.5mg/5ml; PMS-dexamethasone; Policort; Prednisolon f; Prednisolone f; Prodex; Sandoz dexamethasone; SK-dexamethasone; Spoloven; Sunia sol D; Superprednol; Tobradex; Tobramycin and dexamethasone; Tresaderm (veterinary); Turbinaire; Visumetazone

> <TYPES>
Drug; Anti-Inflammatory Agent; Antiemetic; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Glucocorticoid

$$$$

  Mrv0541 10151420132D          

 21 22  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4983

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

> <INCHI_KEY>
InChIKey=UOWZUVNAGUAEQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48503730641613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
621.763489036

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9I3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.594549401666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
621.9323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.544367461930534

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3093042853108923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7358795255316806

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
105.67480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4983

> <NAME>
Tiratricol

> <CAS>
51-24-1

> <SYNONYMS>
3,5,39-triiodothyroacetic acid; Tiracana; TRIAC; Triiodothyroacetic acid; [4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]-Acetic Acid

> <TYPES>
Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10151420132D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4984

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <INCHI_KEY>
InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.285464630321973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
93.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aniline

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1443198620000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
93.1265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.641818038580084

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.7584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aniline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4984

> <NAME>
Aniline

> <CAS>
62-53-3

> <SYNONYMS>
Aminobenzene; Aminophen; Anilin; Anilina; Aniline hydrobromide; Aniline oil; Aniline oil, phenylamine; Aniline reagent; Aniline(S#299)-Liq; Aniline, acs; Anilinum; Anyvim; Arylamine; Benzamine; Benzenamine; Benzene, amino; Benzene,amino (aniline); Benzeneamine; Benzidam; BIDD:ER0581; Blue oil; C.I. Oxidation base 1; CI Oxidation Base 1; Cyanol; D'Aniline; HSDB 43; Huile d'aniline; Krystallin; Kyanol; nchembio.257-comp9; Phenylamine; Phenyleneamine

> <TYPES>
Metabolite; Dye; Industrial/Workplace Toxin; Synthetic Compound; Carcinogen

$$$$

  Mrv0541 10151420132D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4985

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C=O)=C(\[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

> <INCHI_KEY>
InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.476246951483141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
132.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-phenylprop-2-enal

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9774700076666665

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
132.1592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.439447314621728

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.1345

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnamal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4985

> <NAME>
Cinnamaldehyde

> <CAS>
104-55-2

> <SYNONYMS>
(2E)-3-Phenyl-2-propenal; (2E)-3-phenylacrylaldehyde; (E)-3-Phenyl-2-propenal; (E)-3-Phenylpropenal; (E)-Cinnamaldehyde; 3-Fenylpropenal; 3-Phenyl-2-propen-1-al; 3-Phenyl-2-propenaldehyde; 3-Phenylacrolein; 3-Phenylacrylaldehyde; 3-Phenylprop-2-enal; 3-Phenylpropenal; Benzylideneacetaldehyde; beta-Phenylcrolein; Cinnamal; Cinnamic aldehyde; Cinnamyl aldehyde; Cinnamylaldehyde; Cinnemaldehyde; trans-3-Phenyl-2-propenal; trans-Cinnamaldehyde; trans-Cinnamic aldehyde; trans-Cinnamylaldehyde

> <TYPES>
Pesticide; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 10151420132D          

  9  9  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4986

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

> <INCHI_KEY>
InChIKey=BHAAPTBBJKJZER-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.273068989304486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
123.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxyaniline

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9866485963333335

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MASS>
123.1525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.109528644858008

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
37.2216

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-anisidine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4986

> <NAME>
p-Anisidine

> <CAS>
104-94-9

> <SYNONYMS>
1-Amino-4-methoxybenzene; 1-Methoxy-4-amino-benzen (p-anisidin); 1-Methoxy-4-amino-benzene / p-anisidine; 4-Aminoanisole; 4-Anisidine; 4-Methoxy-1-aminobenzene; 4-METHOXY-ANILINE; 4-Methoxy-Benzenamine; 4-Methoxy-phenylamine; 4-Methoxyaniline; 4-Methoxybenzenamine; 4-Methoxybenzeneamine; beta -anisidine; p-Amino-Anisole; P-Aminoanisole; P-Anisidine; P-Anisylamine; P-Dianisidine; p-Methoxy-Aniline; p-Methoxyaniline; p-Methoxyphenylamine; Para-anisidine

> <TYPES>
Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 10151420132D          

  9  9  0  0  0  0            999 V2000
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4987

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3

> <INCHI_KEY>
InChIKey=VLSVVMPLPMNWBH-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.175540081277683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
128.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-propyloxolan-2-one

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.5332173903333333

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
128.169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04255210337142

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
33.8519

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-propyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4987

> <NAME>
Dihydro-5-propyl-2(3H)-furanone

> <CAS>
57129-71-2

> <SYNONYMS>
(+/-)-4-Heptanolide; (+/-)-Dihydro-5-propyl-2(3H)-furanone; (+/-)-gamma-propyl-gamma-butyrolactone; 1,4-Heptanolide; 4-Hydroxyheptanoic acid, gamma-lactone; 4-Propyl-4-hydroxybutanoic acid lactone; 5-Propyl-tetrahydro-furan-2-one; Dihydro-5-propyl-2(3H)-Furanone; dihydro-5-Propyl-2(3H)-furanone; gamma-Heptalactone; gamma-Heptanolactone; gamma-Propiobutyrolactone; gamma-Propyl-gamma-butyrolactone; Heptan-4-olide; Heptanolide-4,1

> <TYPES>
Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 10151420142D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4989

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=C(O)C=C(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3

> <INCHI_KEY>
InChIKey=PKLPQOJFHFGVBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.818014563768651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
168.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.4659502606666665

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
168.1467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.491030440788212

> <JCHEM_PKA_STRONGEST_BASIC>
-6.520623285202777

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
43.432300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-4-hydroxy-6-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4989

> <NAME>
3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one

> <CAS>
771-03-9

> <SYNONYMS>
Dehydracetic acid; Dehydroacetic acid; Methylacetopyronone

> <TYPES>
Pesticide; Metabolite; Synthetic Compound

$$$$

  Mrv0541 10151420142D          

 15 17  0  0  0  0            999 V2000
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4991

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H

> <INCHI_KEY>
InChIKey=DZKIUEHLEXLYKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.36633077595853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthren-9-ol

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.6486340076666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
194.2286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.374701622391084

> <JCHEM_PKA_STRONGEST_BASIC>
-5.614643628583505

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.93930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-phenanthrol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4991

> <NAME>
9-Hydroxyphenanthrene

> <CAS>
484-17-3

> <SYNONYMS>
9-phenanthrenol; 9-phenanthrol; phenanthren-9-ol

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10151420142D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4992

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

> <INCHI_KEY>
InChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.280045858927247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
145.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichlorobenzene

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
147.002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dichlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4992

> <NAME>
m-Dichlorobenzene

> <CAS>
541-73-1

> <SYNONYMS>
1,3-dichlorobenzene; m-phenylene dichloride; meta-dichlorobenzene; metadichlorobenzene

> <TYPES>
Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10151420142D          

 20 20  0  0  0  0            999 V2000
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  4  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4993

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(O)C(O)=NC1=CC(=C(C=C1)N(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)

> <INCHI_KEY>
InChIKey=YPQLFJODEKMJEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.074176105741962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.067091465

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11F3N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanimidic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.940527607

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
292.2112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.496883951211188

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2185131892767096

> <JCHEM_PKA_STRONGEST_BASIC>
0.04784529550496541

> <JCHEM_POLAR_SURFACE_AREA>
98.63999999999999

> <JCHEM_REFRACTIVITY>
65.8839

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyflutamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4993

> <NAME>
2-hydroxyflutamide

> <CAS>
52806-53-8

> <SYNONYMS>
2-Hydroxy-2-methyl-N-(4-nitro-3-(trifluoromethyl)phenyl)propanamide; 2-Hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide; 2-Hydroxy-flutamide; Hydroxyflutamide

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10151420142D          

 22 23  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4994

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])C1=CC=CC=C1)C(=O)C(\[H])=C(/[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+

> <INCHI_KEY>
InChIKey=WMKGGPCROCCUDY-PHEQNACWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.3626197132974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
234.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.825143756999999

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
234.2925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.728637343019579

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.02719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzylideneacetone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4994

> <NAME>
Dibenzylideneacetone

> <CAS>
538-58-9

> <SYNONYMS>
(e)-Dibenzylideneacetone

> <TYPES>
Organic Compound; Cosmetic Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10151420142D          

 84 90  0  0  1  0            999 V2000
   12.5599    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6547   -6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524   -5.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787   -3.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3990   -3.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1167   -4.9541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5216   -4.8728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7013   -4.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9835   -3.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2299   -4.1369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2858   -4.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942   -3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679   -5.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4084   -5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8144   -3.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370   -5.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    1.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956   -0.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -3.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -4.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810   -4.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 73  1  1  0  0  0
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 36 75  1  6  0  0  0
 37 76  1  6  0  0  0
 38 77  1  1  0  0  0
 39 78  1  1  0  0  0
 40 79  1  1  0  0  0
 41 80  1  1  0  0  0
 42 81  1  6  0  0  0
 43 82  1  6  0  0  0
 44 83  1  1  0  0  0
 45 84  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4995

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(CC[C@]([H])(C)[C@]([H])(O1)[C@@]([H])(C)CC)C4)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

> <INCHI_KEY>
InChIKey=AZSNMRSAGSSBNP-XPNPUAGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.1984404641212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
874.507857076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H74O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.825745655666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MASS>
875.0928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097736330777

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904937195897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4490751341790826

> <JCHEM_POLAR_SURFACE_AREA>
170.05999999999997

> <JCHEM_REFRACTIVITY>
230.32760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4995

> <NAME>
22,23-dihydroavermectin b1a

> <CAS>
71827-03-7

> <SYNONYMS>
22,23-Dihydroavermectin b1a; 5-O-Demethyl-22,23-dihydroavermectin a1a; Ascapil; Avermectin H2b1a; Detebencil; Dihydroavermectin b1a; Ermetin; Gotax; H2b1a; Imectin; Ivectin; Ivera; Ivergot; Ivermec; Ivermectin; Ivermectin b1a; Ivermectina; Ivermectine; Ivermectinum; Ivexterm; Ivori; Kaonol; Kilox; Maikeding; Quanox; Revectina; Scabo; Scavista; Securo; Sklice; Stromectol; Vermectin

> <TYPES>
Drug; Avermectin; Metabolite; Lachrymator; Synthetic Compound; Antiparasitic Agent

$$$$

  Mrv0541 10151420142D          

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    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942   -3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2576    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -3.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -4.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810   -4.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -5.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4656   -4.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -2.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    3.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0471   -4.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -2.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -4.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57 45  1  0  0  0  0
 38 58  1  6  0  0  0
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 60 32  1  0  0  0  0
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 61 41  1  0  0  0  0
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 62 11  1  0  0  0  0
 63 12  1  0  0  0  0
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 65 14  1  0  0  0  0
 25 66  1  6  0  0  0
 27 67  1  1  0  0  0
 29 68  1  6  0  0  0
 30 69  1  6  0  0  0
 32 70  1  1  0  0  0
 33 71  1  1  0  0  0
 34 72  1  6  0  0  0
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 43 81  1  1  0  0  0
 44 82  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4996

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(CC[C@]([H])(C)[C@]([H])(O1)C(C)C)C4)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1

> <INCHI_KEY>
InChIKey=VARHUCVRRNANBD-PVVXTEPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.70515829570388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
860.492207012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H72O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.381176990666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
861.0662

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097736330777

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904937195897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4490751341790826

> <JCHEM_POLAR_SURFACE_AREA>
170.05999999999997

> <JCHEM_REFRACTIVITY>
225.72660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-isopropyl-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4996

> <NAME>
22,23-dihydroavermectin b1b

> <CAS>
70209-81-3

> <SYNONYMS>
22,23-Dihydroavermectin b1b; Ascapil; Avermectin H2b1b; Detebencil; Dihydroavermectin b1b; Ermetin; Gotax; H2b1b; Imectin; Ivectin; Ivera; Ivergot; Ivermec; Ivermectin; Ivermectin b1b; Ivermectin component b1b; Ivermectina; Ivermectine; Ivermectinum; Ivexterm; Ivori; Kaonol; Kilox; Maikeding; Quanox; Revectina; Scabo; Scavista; Securo; Sklice; Stromectol; Vermectin

> <TYPES>
Drug; Avermectin; Metabolite; Lachrymator; Synthetic Compound; Antiparasitic Agent

$$$$

  Mrv0541 10151420142D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  ISO  1   1  35
M  END
> <DATABASE_ID>
T3D4998

> <DATABASE_NAME>
t3db

> <SMILES>
[35SH2]

> <INCHI_IDENTIFIER>
InChI=1S/H2S/h1H2/i1+3

> <INCHI_KEY>
InChIKey=RWSOTUBLDIXVET-AKLPVKDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.450817136572978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
36.984682204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
H2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(³⁵S)hydrogen sulfide

> <JCHEM_LOGP>
-0.03749999999999998

> <JCHEM_MASS>
36.98491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
7.3558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(³⁵S)hydrogen sulfide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4998

> <NAME>
Sulfur-35

> <CAS>
15117-53-0

> <TYPES>
Inorganic Compound; Non-Metal; Industrial/Workplace Toxin; Natural Compound; Radioactive

$$$$

  Mrv0541 10151420142D          

 14 13  0  0  0  0            999 V2000
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4999

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCC(=O)CC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-4H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=OMFWHSRZHVVVAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.733864489730014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
202.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dioxooctanedioic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
0.04522497000000014

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
202.1614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.186200696902543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.460595036842691

> <JCHEM_PKA_STRONGEST_BASIC>
-7.280297244388544

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
43.327400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dioxooctanedioic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4999

> <NAME>
Succinyl acetoacetate

> <CAS>
65115-74-4

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205582D          

 16 17  0  0  0  0            999 V2000
   -1.0607    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    1.0607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.5893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -0.5893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0432

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H

> <INCHI_KEY>
InChIKey=NRBNBYFPJCCKTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.43441208258934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0432

> <NAME>
2,2',3,5-Tetrachlorobiphenyl

> <CAS>
70362-46-8

> <SYNONYMS>
2,2',3',5-Tetrachlorobiphenyl; 2,2',3,5'-Tetrachloro-1,1'-biphenyl; 2,2',3,5-PCB; 2,2',3,5-Tetrachloro-1,1'-biphenyl; 2,2'3,5'-Tetrachlorobiphenyl; PCB 43

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0433

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H

> <INCHI_KEY>
InChIKey=ALDJIKXAHSDLLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.414774617268666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichloro-2-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,5'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0433

> <NAME>
2,2',3,5'-Tetrachlorobiphenyl

> <CAS>
41464-39-5

> <SYNONYMS>
2,2',3',5-Tetrachlorobiphenyl; 2,2',3,5'-PCB; 2,2',3,5'-Tetrachloro-1,1'-biphenyl; 2,2'3,5'-Tetrachlorobiphenyl; 2,3,2',5'-Tetrachlorobiphenyl; PCB 44

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10141414302D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0435

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6H

> <INCHI_KEY>
InChIKey=CUGLICQCTXWQNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
26.005473225521385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloro-3-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloro-3-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0435

> <NAME>
2,2',3,6'-Tetrachlorobiphenyl

> <CAS>
41464-47-5

> <SYNONYMS>
1-Methyl-1-(3,5-dimethylcyclohexyl)oxy-1-silacyclopentane; 1-[(3,5-Dimethylcyclohexyl)oxy]-1-methylsilolane; 2,2',3,6'-PCB; 2,2',3,6'-Tetrachloro-1,1'-biphenyl; 2,2',3,6-Tetrachloro-1,1'-biphenyl; 2,2',3,6-Tetrahloro-1,1'-biphenyl; PCB 46

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0437

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H

> <INCHI_KEY>
InChIKey=XBTHILIDLBPRPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.500151454210176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2'4,5-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0437

> <NAME>
2,2',4,5-Tetrachlorobiphenyl

> <CAS>
70362-47-9

> <SYNONYMS>
2,2',4,5-PCB; 2,2',4,5-Tetrachloro-1,1'-biphenyl; 2,2'4,5-Tetrachlorobiphenyl; PCB 48

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0438

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-2-4-11(15)10(5-7)9-3-1-8(14)6-12(9)16/h1-6H

> <INCHI_KEY>
InChIKey=ZWPVHELAQPIZHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.64423439446482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-1-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',4,5'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0438

> <NAME>
2,2',4,5'-Tetrachlorobiphenyl

> <CAS>
41464-40-8

> <SYNONYMS>
2,2',4,5'-PCB; 2,2',4,5'-Tetrachloro-1,1'-biphenyl; 2,2',4,5-Tetrachloro-1,1'-biphenyl; 2,2',4,5-Tetrachlorobiphenyl; 2,2',4,5-Tetrachlorodiphenyl; 2,4,2',5'-Tetrachlorobiphenyl; PCB 49

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0439

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-5-10(15)12(11(16)6-7)8-3-1-2-4-9(8)14/h1-6H

> <INCHI_KEY>
InChIKey=VLLVVZDKBSYMCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.253604189444644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',4,6-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0439

> <NAME>
2,2',4,6-Tetrachlorobiphenyl

> <CAS>
62796-65-0

> <SYNONYMS>
2,2',4,6-PCB; 2,2',4,6-Tetrachloro-1,1'-biphenyl; PCB 50

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0440

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-4-5-8(11(16)6-7)12-9(14)2-1-3-10(12)15/h1-6H

> <INCHI_KEY>
InChIKey=WVHNUGRFECMVLQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.231804036185213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-1-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',4,6'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0440

> <NAME>
2,2',4,6'-Tetrachlorobiphenyl

> <CAS>
68194-04-7

> <SYNONYMS>
2,2',4,6'-PCB; 2,2',4,6'-Tetrachloro-1,1'-Biphenyl; PCB 51

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204152D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0040

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

> <INCHI_KEY>
InChIKey=HUWXDEQWWKGHRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.455525551811867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
252.022103744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10Cl2N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-amino-3-chlorophenyl)-2-chloroaniline

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.170708622666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
253.127

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9502805695169907

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
70.20460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-dichlorobenzidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0040

> <NAME>
3,3'-Dichlorobenzidine

> <CAS>
91-94-1

> <SYNONYMS>
3, 3'-Dichlorobenzidine; 3,3 Dichlorobenzidine; 3,3' Dichlorobenzidine; 3,3'-dichloro-(1,1'-Biphenyl)-4,4'-diamine; 3,3'-Dichloro-4, 4'-diaminodiphenyl; 3,3'-Dichloro-4,4'-biphenyldiamine; 3,3'-Dichloro-4,4'-diamino(1,1-biphenyl); 3,3'-Dichloro-4,4'-diaminobiphenyl; 3,3'-dichloro-Benzidine; 3,3'-Dichloro-p,p'-bianiline; 3,3'-Dichlorobiphenyl-4,4'-diamine; 3,3'-dichlorobiphenyl-4,4'-ylenediamine; 3,3'-dichloro[1,1'-biphenyl]-4,4'-diamine; 3,3-Dichloro-[1,1]-biphenyl-4,4-diamine; 3,3-Dichlorobenzidine; 4'-Amino-3,3'-dichloro(1,1'-biphenyl)-4-ylamine; 4'-Amino-3,3'-dichloro[1,1'-biphenyl]-4-ylamine; 4,4'-Diamino-3,3'-dichlorodiphenyl; 4,4'Ddiamino-3,3'-dichlorobiphenyl; Dichlorobenzidine; o,o'-dichlorobenzidine; Ortho,ortho'-dichlorobenzidine

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Amine; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0441

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC(Cl)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

> <INCHI_KEY>
InChIKey=HCWZEPKLWVAEOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.552565227423727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichloro-2-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0441

> <NAME>
2,2',5,5'-Tetrachlorobiphenyl

> <CAS>
35693-99-3

> <SYNONYMS>
2,2 ,5,5 -Tetrachlorobiphenyl; 2,2',5,5'-PCB; 2,2',5,5'-TCB; 2,2',5,5'-Tetrachloro-1,1'-biphenyl; 2,3',5,6'-Tetrachlorobiphenyl; 2,5,2',5'-Tetrachlorobiphenyl; PCB 52

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0442

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H

> <INCHI_KEY>
InChIKey=SFTUSTXGTCCSHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.154914842042707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichloro-2-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',5,6'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0442

> <NAME>
2,2',5,6'-Tetrachlorobiphenyl

> <CAS>
41464-41-9

> <SYNONYMS>
2,2',5,6'-PCB; 2,2',5,6'-Tetrachloro-1,1'-biphenyl; PCB 53

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0445

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-5-4-7(6-11(9)15)8-2-1-3-10(14)12(8)16/h1-6H

> <INCHI_KEY>
InChIKey=UNCGJRRROFURDV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.671267524996743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloro-4-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloro-4-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0445

> <NAME>
2,3,3',4'-Tetrachlorobiphenyl

> <CAS>
41464-43-1

> <SYNONYMS>
2,3,3',4'-PCB; 2,3,3',4'-Tetrachloro-1,1'-biphenyl; PCB 56

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0446

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)10-5-9(14)6-11(15)12(10)16/h1-6H

> <INCHI_KEY>
InChIKey=DHDBTLFALXRTLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.77374366511637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(3-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0446

> <NAME>
2,3,3',5-Tetrachlorobiphenyl

> <CAS>
70424-67-8

> <SYNONYMS>
2,3,3',5-PCB; 2,3,3',5-Tetrachloro-1,1'-biphenyl; PCB 57

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0447

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-4-7(5-9(14)6-8)10-2-1-3-11(15)12(10)16/h1-6H

> <INCHI_KEY>
InChIKey=IOPBNBSKOPJKEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.721953700404743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-5-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichloro-5-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0447

> <NAME>
2,3,3',5'-Tetrachlorobiphenyl

> <CAS>
41464-49-7

> <SYNONYMS>
2,3,3',5'-PCB; 2,3,3',5'-Tetrachloro-1,1'-biphenyl; PCB 58

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0450

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H

> <INCHI_KEY>
InChIKey=HLQDGCWIOSOMDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.66066427366099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-phenylbenzene

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0450

> <NAME>
2,3,4,5-Tetrachlorobiphenyl

> <CAS>
33284-53-6

> <SYNONYMS>
2,3,4,5-PCB; 2,3,4,5-Tetrachloro-1,1'-biphenyl; PCB 61

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400432D          

 19 23  0  0  0  0            999 V2000
    2.4277    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -0.1479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.3937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.0141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   -0.1235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0041

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

> <INCHI_KEY>
InChIKey=DFBKLUNHFCTMDC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.56235804574454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.87063112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.1³,⁶.0²,⁷.0⁹,¹¹]tridec-4-ene

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.9471772736666666

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MASS>
380.909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.206797485154136

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
78.0071

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0041

> <NAME>
Endrin

> <CAS>
72-20-8

> <SYNONYMS>
3,4,5,6,9,9-Hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaph[2,3-b]oxirene; Endrex; Endricol; Endrine; Hexachloroepoxyoctahydro-endo, endo-dimethanonaphthalene; Hexachloroepoxyoctahydro-endo,endo-dimethanonaphthalene; Hexachloroepoxyoctahydro-endo,endo-dimethanonapthalene; Hexadrin; Latka 269; Mendrin; Nendrin; Oktanex; Stardrin; Stardrin 20

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Pollutant; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0451

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-6-9(14)11(15)12(16)10(8)7-4-2-1-3-5-7/h1-6H

> <INCHI_KEY>
InChIKey=HOBRTVXSIVSXIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.503807007059635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-phenylbenzene

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,6-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0451

> <NAME>
2,3,4,6-Tetrachlorobiphenyl

> <CAS>
54230-22-7

> <SYNONYMS>
2,3,4,6-PCB; 2,3,4,6-Tetrachloro-1,1'-biphenyl; PCB 62

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0452

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H

> <INCHI_KEY>
InChIKey=CITMYAMXIZQCJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.920634337505966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(4-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0452

> <NAME>
2,3,4',5-Tetrachlorobiphenyl

> <CAS>
74472-34-7

> <SYNONYMS>
2,3,4',5-PCB; 2,3,4',5-Tetrachloro-1,1'-biphenyl; PCB 63

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0454

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H

> <INCHI_KEY>
InChIKey=BLAYIQLVUNIICD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.459586839389377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-phenylbenzene

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0454

> <NAME>
2,3,5,6-Tetrachlorobiphenyl

> <CAS>
33284-54-7

> <SYNONYMS>
2,3,5,6-PCB; 2,3,5,6-Tetrachloro-1,1'-biphenyl; PCB 65

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0455

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H

> <INCHI_KEY>
InChIKey=RKLLTEAEZIJBAU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.915587072003873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-1-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3',4,4'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0455

> <NAME>
2,3',4,4'-Tetrachlorobiphenyl

> <CAS>
32598-10-0

> <SYNONYMS>
2,3',4,4'-PCB; 2,3',4,4'-Tetrachloro-1,1'-biphenyl; 2,4,3',4'-Tetrachlorobiphenyl; 3,4,2',4'-Tetrachlorobiphenyl; PCB 66

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0456

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)9-5-11(15)12(16)6-10(9)14/h1-6H

> <INCHI_KEY>
InChIKey=LQEGJNOKOZHBBZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.86317004801913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3',4,5-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0456

> <NAME>
2,3',4,5-Tetrachlorobiphenyl

> <CAS>
73575-53-8

> <SYNONYMS>
2,3',4,5-PCB; 2,3',4,5-Tetrachloro-1,1'-biphenyl; PCB 67

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0457

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-1-2-11(12(16)6-8)7-3-9(14)5-10(15)4-7/h1-6H

> <INCHI_KEY>
InChIKey=KTTXLLZIBIDUCR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.952525337877862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-1-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichloro-1-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0457

> <NAME>
2,3',4,5'-Tetrachlorobiphenyl

> <CAS>
73575-52-7

> <SYNONYMS>
2,3',4,5'-PCB; 2,3',4,5'-Tetrachloro-1,1'-biphenyl; PCB 68

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0458

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)12-10(15)5-9(14)6-11(12)16/h1-6H

> <INCHI_KEY>
InChIKey=CKUBKYSLNCKBOI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.657404331031238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3',4,6-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0458

> <NAME>
2,3',4,6-Tetrachlorobiphenyl

> <CAS>
60233-24-1

> <SYNONYMS>
2,3',4,6-PCB; 2,3',4,6-Tetrachloro-1,1'-biphenyl; PCB 69

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0459

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H

> <INCHI_KEY>
InChIKey=KENZYIHFBRWMOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.84083144685809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichloro-2-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3',4',5-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0459

> <NAME>
2,3',4',5-Tetrachlorobiphenyl

> <CAS>
32598-11-1

> <SYNONYMS>
2,3',4',5-PCB; 2,3',4',5-Tetrachloro-1,1'-biphenyl; 2,5,3',4'-Tetrachlorobiphenyl; PCB 70

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0463

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H

> <INCHI_KEY>
InChIKey=TULCXSBAPHCWCF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.000014425657234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4',5-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0463

> <NAME>
2,4,4',5-Tetrachlorobiphenyl

> <CAS>
32690-93-0

> <SYNONYMS>
2,4,4',5-PCB; 2,4,4',5-Tetrachloro-1,1'-biphenyl; PCB 74

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0464

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H

> <INCHI_KEY>
InChIKey=RZFZBHKDGHISSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.79358202769459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4',6-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0464

> <NAME>
2,4,4',6-Tetrachlorobiphenyl

> <CAS>
32598-12-2

> <SYNONYMS>
2,4,4',6-PCB; 2,4,4',6-Tetrachloro-1,1'-biphenyl; 2,4,4'6-Tetrachlorobiphenyl; 2,4,6,4'-tetrachlorobiphenyl; PCB 75

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0465

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-4-2-1-3-8(9)7-5-10(14)12(16)11(15)6-7/h1-6H

> <INCHI_KEY>
InChIKey=QILUYCYPNYWMIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.648738422493356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(2-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0465

> <NAME>
2,3',4',5'-Tetrachlorobiphenyl

> <CAS>
70362-48-0

> <SYNONYMS>
2',3,4,5-Tetrachloro-1,1'-biphenyl; 2,3',4',5'-PCB; PCB 76

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0466

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H

> <INCHI_KEY>
InChIKey=UQMGJOKDKOLIDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.146312159905364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloro-4-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',4,4'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0466

> <NAME>
3,3',4,4'-Tetrachlorobiphenyl

> <CAS>
32598-13-3

> <SYNONYMS>
3,3',4,4'-PCB; 3,3',4,4'-Tetrachloro-1,1'-biphenyl; 3,3',4,4'-tetrachlorobinphenyl; 3,4,3',4'-Tetra coplanar polychlorinated biphenyl; 3,4,3',4'-Tetrachloro-biphenyl; 3,4,3',4'-Tetrachlorobiphenyl; PCB 77

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0467

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-3-1-2-7(4-9)8-5-10(14)12(16)11(15)6-8/h1-6H

> <INCHI_KEY>
InChIKey=SXFLURRQRFKBNN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.02282656028435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(3-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0467

> <NAME>
3,3',4,5-Tetrachlorobiphenyl

> <CAS>
70362-49-1

> <SYNONYMS>
3,3',4,5-PCB; 3,3',4,5-Tetrachloro-1,1'-biphenyl; PCB 78

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0468

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-3-8(4-10(14)6-9)7-1-2-11(15)12(16)5-7/h1-6H

> <INCHI_KEY>
InChIKey=QLCTXEMDCZGPCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.163562527234355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-5-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',4,5'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0468

> <NAME>
3,3',4,5'-Tetrachlorobiphenyl

> <CAS>
41464-48-6

> <SYNONYMS>
3,3',4,5'-PCB; 3,3',4,5'-Tetrachloro-1,1'-biphenyl; PCB 79

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0470

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H

> <INCHI_KEY>
InChIKey=BHWVLZJTVIYLIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.15810690567328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(4-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0470

> <NAME>
3,4,4',5-Tetrachlorobiphenyl

> <CAS>
70362-50-4

> <SYNONYMS>
3,4,4',5-PCB; 3,4,4',5-Tetrachloro-1,1'-biphenyl; PCB 81

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413482D          

 18 18  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 12  1  1  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D0043

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@]([H])(Cl)[C@]1([H])Cl

> <INCHI_IDENTIFIER>
InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-

> <INCHI_KEY>
InChIKey=JLYXXMFPNIAWKQ-GPIVLXJGNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.38715216724376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.860066434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6s)-1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
290.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-BHC

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0043

> <NAME>
delta-Hexachlorocyclohexane

> <CAS>
319-86-8

> <SYNONYMS>
(1alpha,2alpha,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-Hexachlorocyclohexane; (1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane; (1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1R,2R,3S,4S,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1s,2R,3R,4s,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; 1,2,3,4,5,6-hexachloro-Cyclohexane; 1,2,3,4,5,6-Hexachlorocyclohexane; 1,2,3,4,5,6-hexachlorocyclohexane alpha isomer; 1,2,3,4,5,6-Hexachlorocyclohexane gamma isomer; 1a,2a,3b,4a,5b,6b-hexachlorocyclohexane; 1a,2b,3a,4b,5a,6b-hexachlorocyclohexane; Aalindan; Agronexit; alpha-1,2,3,4,5,6-Hexachlorocyclohexane; Alpha-benzene hexachloride; Alpha-benzenehexachloride; Alpha-BHC; Alpha-HCH; Alpha-hexachloran; Alpha-hexachlorane; Alpha-hexachlorocyclohexane; Alpha-hexachlorocyclohexanes; Alpha-lindane; Am eisenatod; Ameisenatod; Ameisenmittel merck; Ameisentod; Aparasin; Aphtiria; Aphtitria; Aplidal; Arbitex; Arcotal s; Benhexachlor; Benhexol; bentox 10; Benzanex; Benzene hexachloride; Benzene hexachloride (ambiguous); Benzene hexachloride, all isomers; Benzene hexachloride-alpha-isomer; Benzene hexachloride-gamma isomer; Benzene hexachloride-gamma-isomer; Benzene-1,2,3,4,5,6-hexachloride ((Ambiguous); Benzene-cis-hexachloride; Benzene-trans-hexachloride; Benzenehexachloride mixed isomers; Benzenehexachloride-alpha-isomer; Benzex; beta-1,2,3,4,5,6-Hexachloro-Cyclohexane; beta-1,2,3,4,5,6-Hexachlorocyclohexane; Beta-benzene hexachloride; Beta-BHC; Beta-HCH; Beta-HCH solution; Beta-hexac hlorocyclohexane; Beta-hexachloran; Beta-hexachlorobenzene; Beta-hexachlorocyclohexane; Beta-hexachlorocyclohexanes; Beta-isomer; Beta-lindane; Bexol; Borer spray; Celanex; Chinoin brand of lindane; Chloresene; Codechine; DBH; Delitex; delta,1,2,3,4,5,6-hexachloro-Cyclohexane; delta,1,2,3,4,5,6-Hexachlorocyclohexane; delta-1,2,3,4,5,6-hexachloro-Cyclohexane; delta-1,2,3,4,5,6-Hexachlorocyclohexane; Delta-benzene hexachloride; Delta-benzenehexachloride; Delta-BHC; Delta-HCH; Delta-hexachlorocyclohexane; Delta-lindane; Detmol extract; Detmol-extrakt; detox 25; Devoran; Dol granule; Dolmix; Drill tox-spezial aglukon; Drilltox-spezial aglukon; Entomoxan; Epsilon HCH; Epsilon-benzenehexachloride; Epsilon-HCH; Epsilon-hexachlorocyclohexane; Eso derm; Esoderm; Exagama; Fenoform forte; Forlin; Forst-nexen; Gallogama; Gamacarbatox; Gamacide; Gamacide 20; Gamaphex; Gamene; Gamiso; Gamma benzene hexachloride; Gamma BHC; Gamma hexachlor; Gamma hexachlorocyclohexane; gamma-1,2,3,4,5,6-Hexachlorocyclohexane; Gamma-benzene hexachloride; Gamma-benzenehexachloride; Gamma-benzohexachloride; Gamma-BHC (lindane); Gamma-BHC benhexachlor; Gamma-col; Gamma-HCH; Gamma-hexachlorane; Gamma-hexachlorcyclohexanum; Gamma-hexachlorobenzene; Gamma-hexachlorocyclohexane; Gamma-linda ne; Gammahexa; Gammahexane; Gammalin; Gammaterr; Gammex; Gammexane; Gammopaz; Gamtox; Geobilan; Gexane; Gyben; Heclotox; Hecoltox; Hexablanc; Hexachlor; Hexachloran; Hexachlorane; Hexachloride, benzene; Hexachloride, gamma-benzene; Hexachlorocyclohexane; Hexachlorocyclohexane-alpha; Hexachlorocyclohexane-beta; Hexachlorzyklohexan; Hexamul; Hexapoudre; Hexatox; Hexaverm; Hexcidum; Hexicide; Hexyclan; Hortex; Inexit; Infectopharm brand of lindane; Isatox; Isotox; Jacutin; Kokotine; Lacco hi lin; Lasochron; Lendine; Lentox; Lidenal; Lindafor; Lindagam; Lindagrain; Lindagranox; Lindalo; Lindane (benzene hexachloroide-gamma isomer); Lindane (gamma-HCH); Lindapoudre; Lindaterra; Lindatox; Lindex; Lindosep; Lintox; Linvur; Lorexane; Mszycol; Neo-scabicidol; Nicochloran; Novigam; Novigan; Omnitox; Ovadziak; Owadziak; Pedraczak; Pflanzol; Pharmascience brand of lindane; PLK; PMS lindane; PMS-lindane; Pmslindane; Quellada; Sang gamma; Scabecid; Scabene; Scabisan; Silvanol; Spritz-rapidin; Spritzlindane; Spruehpflanzol; Stiefel brand of lindane; Streunex; Submar; Technical HCH; Technical hexachlorocyclohexane; Tetocid; Trans-alpha-benzenehexachloride; Tri-6; Trives-t; Verindal ultra; Viton; δ-Hexachlorocyclohexane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0473

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-4-5-9(15)12(17)10(7)6-2-1-3-8(14)11(6)16/h1-5H

> <INCHI_KEY>
InChIKey=QVWUJLANSDKRAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.252089974040445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0473

> <NAME>
2,2',3,3',6-Pentachlorobiphenyl

> <CAS>
52663-60-2

> <SYNONYMS>
2,2',3,3',6-PCB; 2,2',3,3',6-Pentachloro-1,1'-biphenyl; PCB 84

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0474

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(15)5-6)8-3-4-9(14)12(17)11(8)16/h1-5H

> <INCHI_KEY>
InChIKey=LACXVZHAJMVESG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.840536926165846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0474

> <NAME>
2,2',3,4,4'-Pentachlorobiphenyl

> <CAS>
65510-45-4

> <SYNONYMS>
2,2',3,4,4'-PCB; 2,2',3,4,4'-Pentachloro-1,1'-biphenyl; PCB 85

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0475

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-4-2-1-3-6(8)7-5-9(14)11(16)12(17)10(7)15/h1-5H

> <INCHI_KEY>
InChIKey=AIURIRUDHVDRFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.590018803714294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.21820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,4,5-pentachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0475

> <NAME>
2,2',3,4,5-Pentachlorobiphenyl

> <CAS>
55312-69-1

> <SYNONYMS>
2,2',3,4,5-PCB; 2,2',3,4,5-Pentachloro-1,1'-biphenyl; 2,2',3,4,5-Pentachlorobiphenyl; PCB 86

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0476

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H

> <INCHI_KEY>
InChIKey=OPKYDBFRKPQCBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.7209203954087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0476

> <NAME>
2,2',3,4,5'-Pentachlorobiphenyl

> <CAS>
38380-02-8

> <SYNONYMS>
2,2',3,4,5'-PCB; 2,2',3,4,5'-Pentachloro-1,1'-biphenyl; 2,2',3,4,5'-Pentachlorodiphenyl; 2,3,4,2',5'-Pentachlorobiphenyl; 2,5,2',3',4'-Pentachlorobiphenyl; PCB 87

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0477

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-4-2-1-3-6(7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=QGDKRLQRLFUJPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.355451253410667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,4,6-pentachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0477

> <NAME>
2,2',3,4,6-Pentachlorobiphenyl

> <CAS>
55215-17-3

> <SYNONYMS>
2,2',3,4,6-PCB; 2,2',3,4,6-Pentachloro-1,1'-biphenyl; PCB 88

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0478

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-2-1-3-8(14)10(7)6-4-5-9(15)12(17)11(6)16/h1-5H

> <INCHI_KEY>
InChIKey=GLOOIONSKMZYQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.28622695754114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.21820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0478

> <NAME>
2,2',3,4,6'-Pentachlorobiphenyl

> <CAS>
73575-57-2

> <SYNONYMS>
2,2',3,4,6'-PCB; 2,2',3,4,6'-Pentachloro-1,1'-biphenyl; 2,3,4,2',6'-Pentachloro-1,1'-biphenyl; 2,3,4,2',6'-Pentachlorobiphenyl; PCB 89

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0479

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

> <INCHI_KEY>
InChIKey=SUOAMBOBSWRMNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.88592853142959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0479

> <NAME>
2,2',3,4',5-Pentachlorobiphenyl

> <CAS>
68194-07-0

> <SYNONYMS>
2,2',3,4',5-PCB; 2,2',3,4',5-Pentachloro-1,1-biphenyl; PCB 90

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0480

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H

> <INCHI_KEY>
InChIKey=CXKIGWXPPVZSQK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.477669483712322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0480

> <NAME>
2,2',3,4',6-Pentachlorobiphenyl

> <CAS>
68194-05-8

> <SYNONYMS>
2,2',3,4',6-PCB; 2,2',3,4',6-Pentachloro-1,1'-biphenyl; PCB 91

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0481

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H

> <INCHI_KEY>
InChIKey=CRCBRZBVCDKPGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.774509194488733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0481

> <NAME>
2,2',3,5,5'-Pentachlorobiphenyl

> <CAS>
52663-61-3

> <SYNONYMS>
2,2',3,5,5'-PCB; 2,2',3,5,5'-Pentachloro-1,1'-biphenyl; 2,2',4,5,5'-Pentachloro-1,1'-biphenyl; PCB 92

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0482

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-4-2-1-3-6(7)10-11(16)8(14)5-9(15)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=BMXRLHMJGHJGLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.318888985202207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0482

> <NAME>
2,2',3,5,6-Pentachlorobiphenyl

> <CAS>
73575-56-1

> <SYNONYMS>
2,2',3,5,6-PCB; 2,2',3,5,6-Pentachloro-1,1'-biphenyl; PCB 93

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08301402142D          

  6  5  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0044

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(Br)CBr

> <INCHI_IDENTIFIER>
InChI=1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2

> <INCHI_KEY>
InChIKey=WBEJYOJJBDISQU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
14.504732412897127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
233.844653161

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5Br2Cl

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromo-3-chloropropane

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.5957520706666664

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
236.333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.6361

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-3-chloropropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0044

> <NAME>
1,2-Dibromo-3-chloropropane

> <CAS>
96-12-8

> <SYNONYMS>
1,2-Dibromo-3-chloropropane (DBCP); 1,2-Dibromochloropropane; 1,3-Dibromo-3-chloropropane; 1-Chloro-2,3-dibromopropane; 2,3-Dibromo-1-chloropropane; 3-Chloro-1,2-dibromopropane; Fumagon; Fumazone; Gro-tone nematode granular; Nemabrom; Nemafume; Nemagon; Nemagon soil fumigant; Nemagone; Nemanax; Nemanex; Nemapaz; Nemaset; Nematocide; Nematox; Nemazon

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organobromide; Bromide Compound; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0483

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-4-7(12(17)10(16)5-6)11-8(14)2-1-3-9(11)15/h1-5H

> <INCHI_KEY>
InChIKey=FJUVPPYNSDTRQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.347784536183973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0483

> <NAME>
2,2',3,5,6'-Pentachlorobiphenyl

> <CAS>
73575-55-0

> <SYNONYMS>
2,2',3,5,6'-PCB; 2,2',3,5,6'-Pentachloro-1,1'-biphenyl; PCB 94

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0484

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

> <INCHI_KEY>
InChIKey=GXNNLIMMEXHBKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.393930041065932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0484

> <NAME>
2,2',3,5',6-Pentachlorobiphenyl

> <CAS>
38379-99-6

> <SYNONYMS>
2,2',3,5',6-PCB; 2,2',3,5',6-Pentachloro-1,1'-biphenyl; 2,3,6,2',5'-Pentachlorobiphenyl; 2,5,2',3',6'-Pentachloro-1,1'-biphenyl; PCB 95

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0487

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-4-9(15)11(10(16)5-6)7-2-1-3-8(14)12(7)17/h1-5H

> <INCHI_KEY>
InChIKey=GOFFZTAPOOICFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.45682822908691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0487

> <NAME>
2,2',3,4',6'-Pentachlorobiphenyl

> <CAS>
60233-25-2

> <SYNONYMS>
2,2',3,4',6'-PCB; 2,2',3,4',6'-Pentachloro-1,1'-biphenyl; 2,3,2',4',6'-Pentachlorobiphenyl; PCB 98

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0489

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-8(9(15)3-6)12-10(16)4-7(14)5-11(12)17/h1-5H

> <INCHI_KEY>
InChIKey=RKUAZJIXKHPFRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.687728310185808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0489

> <NAME>
2,2',4,4',6-Pentachlorobiphenyl

> <CAS>
39485-83-1

> <SYNONYMS>
2,2',4,4',6-PCB; 2,2',4,4',6-Pentachloro-1,1'-biphenyl; PCB 100

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0490

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=LAHWLEDBADHJGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.85846635198775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0490

> <NAME>
2,2',4,5,5'-Pentachlorobiphenyl

> <CAS>
37680-73-2

> <SYNONYMS>
2,2',4,5,5'-PCB; 2,2',4,5,5'-Pentachloro-1,1'-biphenyl; 2,4,5,2',5'-pentachloro-1,1'-biphenyl; 2,4,5,2',5'-pentachlorobiphenyl; 5'-Pentachloro-biphenyl; PCB 101

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0491

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-2-1-3-8(14)12(7)6-4-10(16)11(17)5-9(6)15/h1-5H

> <INCHI_KEY>
InChIKey=BWWVXHRLMPBDCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.425458087692036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.21820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0491

> <NAME>
2,2',4,5,6'-Pentachlorobiphenyl

> <CAS>
68194-06-9

> <SYNONYMS>
2,2',4,5,6'-PCB; 2,2',4,5,6'-Pentachloro-1,1'-biphenyl; PCB 102

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0492

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-9(15)8(3-6)12-10(16)4-7(14)5-11(12)17/h1-5H

> <INCHI_KEY>
InChIKey=PQHZWWBJPCNNGI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5862170557958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aroclor 1254

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0492

> <NAME>
2,2',4,5',6-Pentachlorobiphenyl

> <CAS>
60145-21-3

> <SYNONYMS>
2,2',4,5',6-PCB; 2,2',4,5',6-Pentachloro-1,1'-biphenyl; 2,2',4,5,5'-Pentachloro-1,1'-biphenyl; 2,2',4,5,5'-Pentachlorobiphenyl; PCB 103

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417102D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0045

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

> <INCHI_KEY>
InChIKey=IZUPBVBPLAPZRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
20.51287694429776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.847003189

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6HCl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentachlorophenol

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.689903876

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
266.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.982652364488855

> <JCHEM_PKA_STRONGEST_BASIC>
-8.45473357950942

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
52.0629

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
permite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0045

> <NAME>
Pentachlorophenol

> <CAS>
87-86-5

> <SYNONYMS>
1-Hydroxy-2,3,4,5,6-pentachlorobenzene; 2, 3,4,5,6-Pentachlorophenol; 2,3,4,5,6-Pentachlorophenol; Chem-Tol; Chlorophen; Dowicide 7; Dowicide G; Durotox; Fungifen; Glazd penta; Grundier Arbezol; Lauxtol; Lauxtol A; Liroprem; PCP; Penchlorol; Penta; Penta-Kil; Pentachloro-Phenol; Pentachlorophenate; Pentachlorophenol pure; Pentacon; Pentasol; Penwar; Peratox; Permacide; Permagard; Permasan; Permatox; Permite; Preventol P; Santobrite; Santophen; Santophen 20; Sinituho; Term-i-trol; Thompson'S wood fix; Weedone

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Pollutant; Metabolite; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0493

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H

> <INCHI_KEY>
InChIKey=MTCPZNVSDFCBBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.18820002527571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0493

> <NAME>
2,2',4,6,6'-Pentachlorobiphenyl

> <CAS>
56558-16-8

> <SYNONYMS>
2,2',4,6,6'-PCB; 2,2',4,6,6'-Pentachloro-1,1'-biphenyl; 2,4,6,2',6'-pentachloro-1,1'-biphenyl; 2,4,6,2',6'-pentachlorobiphenyl; PCB 104

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0494

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H

> <INCHI_KEY>
InChIKey=WIDHRBRBACOVOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.009747451614125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0494

> <NAME>
2,3,3',4,4'-Pentachlorobiphenyl

> <CAS>
32598-14-4

> <SYNONYMS>
2,3,3',4,4'-PCB; 2,3,3',4,4'-Pentachloro-1,1'-biphenyl; 2,3,3'4,4'-Pentachloro-1,1'-biphenyl; 2,3,4,3',4'-Pentachloro-1,1'-biphenyl; 2,3,4,3',4'-Pentachlorobiphenyl; 3,4,2',3',4'-Pentachloro-1,1'-biphenyl; 3,4,2',3',4'-Pentachlorobiphenyl; PCB 105

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0495

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=BQENMISTWGTJIJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95041838800119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,3',4,5-pentachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0495

> <NAME>
2,3,3',4,5-Pentachlorobiphenyl

> <CAS>
70424-69-0

> <SYNONYMS>
2,3,3',4,5-PCB; 2,3,3',4,5-Pentachloro-1,1'-biphenyl; 2,3,4,5,3'-Pentachloro-1,1'-biphenyl; 2,3,4,5,3'-Pentachlorobiphenyl; PCB 106

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0497

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)9-1-2-10(15)12(17)11(9)16/h1-5H

> <INCHI_KEY>
InChIKey=MPCDNZSLJWJDNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.04999458123551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0497

> <NAME>
2,3,3',4,5'-Pentachlorobiphenyl

> <CAS>
70362-41-3

> <SYNONYMS>
2,3,3',4,5'-PCB; 2,3,3',4,5'-Pentachloro-1,1'-biphenyl; PCB 108

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0498

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=XGQBSVVYMVILEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.79792491095255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(3-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0498

> <NAME>
2,3,3',4,6-Pentachlorobiphenyl

> <CAS>
74472-35-8

> <SYNONYMS>
2,3,3',4,6-PCB; 2,3,3',4,6-Pentachloro-1,1'-biphenyl; PCB 109

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0500

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)10-4-9(15)5-11(16)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=QMUDLTGWHILKHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.106892606247612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0500

> <NAME>
2,3,3',5,5'-Pentachlorobiphenyl

> <CAS>
39635-32-0

> <SYNONYMS>
2,3,3',5,5'-PCB; 2,3,3',5,5'-Pentachloro-1,1'-biphenyl; PCB 111

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0502

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H

> <INCHI_KEY>
InChIKey=YDGFMDPEJCJZEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.76647937125223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0502

> <NAME>
2,3,3',5',6-Pentachlorobiphenyl

> <CAS>
68194-10-5

> <SYNONYMS>
2,3,3',5',6-PCB; 2,3,3',5',6-Pentachloro-1,1'-biphenyl; PCB 113

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0504

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=IOVARPVVZDOPGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.937461839743467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(4-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0504

> <NAME>
2,3,4,4',6-Pentachlorobiphenyl

> <CAS>
74472-38-1

> <SYNONYMS>
2,3,4,4',6-PCB; 2,3,4,4',6-Pentachloro-1,1'-biphenyl; PCB 115

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0505

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=GGMPTLAAIUQMIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62980910160426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-phenylbenzene

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.58

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.21820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5,6-pentachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0505

> <NAME>
2,3,4,5,6-Pentachlorobiphenyl

> <CAS>
18259-05-7

> <SYNONYMS>
2,3,4,5,6-PCB; 2,3,4,5,6-Pentachloro-1,1'-biphenyl; Diphenyl pentachloride; PCB 116; Pentachloro-1,1'-biphenyl; Pentachlorobiphenyl; Pentachlorodiphenyl

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0507

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

> <INCHI_KEY>
InChIKey=IUTPYMGCWINGEY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.174858656024952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0507

> <NAME>
2,3',4,4',5-Pentachlorobiphenyl

> <CAS>
31508-00-6

> <SYNONYMS>
2,3',4,4',5-PCB; 2,3',4,4',5-Pentachloro-1,1'-biphenyl; 2,4,5,3',4'-Pentachloro-1,1'-biphenyl; 2,4,5,3',4'-Pentachlorobiphenyl; 3,4,2',4',5'-Pentachloro-1,1'-biphenyl; 3,4,2',4',5'-Pentachlorobiphenyl; PCB 118

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0508

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H

> <INCHI_KEY>
InChIKey=OAEQTHQGPZKTQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.952129602869782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0508

> <NAME>
2,3',4,4',6-Pentachlorobiphenyl

> <CAS>
56558-17-9

> <SYNONYMS>
2,3',4,4',6-PCB; 2,3',4,4',6-Pentachloro-1,1'-biphenyl; 2,4,6,3',4'-Pentachloro-1,1-biphenyl; 2,4,6,3',4'-Pentachlorobiphenyl; PCB 119

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0509

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)9-4-11(16)12(17)5-10(9)15/h1-5H

> <INCHI_KEY>
InChIKey=ZLGYJAIAVPVCNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.196141533989778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0509

> <NAME>
2,3',4,5,5'-Pentachlorobiphenyl

> <CAS>
68194-12-7

> <SYNONYMS>
2,3',4,5,5'-PCB; 2,3',4,5,5'-Pentachloro-1,1'-biphenyl; PCB 120

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0511

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-3-1-2-7(11(8)16)6-4-9(14)12(17)10(15)5-6/h1-5H

> <INCHI_KEY>
InChIKey=GWOWBISZHLPYEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.890258808498075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.21820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0511

> <NAME>
2,3,3',4',5'-Pentachlorobiphenyl

> <CAS>
76842-07-4

> <SYNONYMS>
2,3,3',4',5'-PCB; 2,3,3',4',5'-Pentachloro-1,1'-biphenyl; PCB 122

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0512

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H

> <INCHI_KEY>
InChIKey=YAHNWSSFXMVPOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.123657910371143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0512

> <NAME>
2,3',4,4',5'-Pentachlorobiphenyl

> <CAS>
65510-44-3

> <SYNONYMS>
2',3,4,4',5-Pentachloro-1,1'-biphenyl; 2',3,4,4',5-Pentachlorobiphenyl; 2,3',4,4',5'-PCB; 2,3',4,4',5'-Pentachloro-1,1'-biphenyl; PCB 123

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416272D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0047

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/CCl4/c2-1(3,4)5

> <INCHI_KEY>
InChIKey=VZGDMQKNWNREIO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.504360531549995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
151.875410828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CCl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachloromethane

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.9966022856666665

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
153.823

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
2.3038

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbon tetrachloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0047

> <NAME>
Carbon tetrachloride

> <CAS>
56-23-5

> <SYNONYMS>
Carbon chloride; Carbon tet; Carbontetrachloride; Methane tetrachloride; Necatorine; Perchloromethane; Tetrachloro-Methane; Tetrachloromethane; Tetrasol

> <TYPES>
Organic Compound; Organochloride; Solvent; Indicator and Reagent; Pesticide; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0513

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5H

> <INCHI_KEY>
InChIKey=PIVBPZFQXKMHBD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.03073053290533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0513

> <NAME>
2,3',4',5,5'-Pentachlorobiphenyl

> <CAS>
70424-70-3

> <SYNONYMS>
2,3',4',5,5'-PCB; 2,3',4',5,5'-Pentachloro-1,1'-biphenyl; PCB 124

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0514

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-2-1-3-8(14)11(7)6-4-9(15)12(17)10(16)5-6/h1-5H

> <INCHI_KEY>
InChIKey=WAZUWHGJMMZVHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.634453661948044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0514

> <NAME>
2,3',4',5',6-Pentachlorobiphenyl

> <CAS>
74472-39-2

> <SYNONYMS>
2,3',4',5',6-PCB; 2,3',4',5',6-Pentachloro-1,1'-biphenyl; PCB 125

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413492D          

 17 18  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0515

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

> <INCHI_KEY>
InChIKey=REHONNLQRWTIFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
29.35134282519167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0515

> <NAME>
3,3',4,4',5-Pentachlorobiphenyl

> <CAS>
57465-28-8

> <SYNONYMS>
3,3',4,4',5-PCB; 3,3',4,4',5-pentachloro-1,1'-biphenyl; 3,4,3',4',5'-Pentachlorobiphenyl; 3,4,3',4',5-Pentachloro-1,1'-biphenyl; 3,4,5,3',4'-Penta coplanar polychlorinated biphenyl; 3,4,5,3',4'-Pentachloro-1,1'-biphenyl; 3,4,5,3',4'-Pentachlorobiphenyl; PCB 126

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0516

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-1-6(2-9(14)5-8)7-3-10(15)12(17)11(16)4-7/h1-5H

> <INCHI_KEY>
InChIKey=MXVAYAXIPRGORY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.364938139679225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0516

> <NAME>
3,3',4,5,5'-Pentachlorobiphenyl

> <CAS>
39635-33-1

> <SYNONYMS>
3,3',4,5,5'-PCB; 3,3',4,5,5'-Pentachloro-1,1'-biphenyl; PCB 127

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0518

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

> <INCHI_KEY>
InChIKey=VQQKIXKPMJTUMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.825002469385556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0518

> <NAME>
2,2',3,3',4,5-Hexachlorobiphenyl

> <CAS>
55215-18-4

> <SYNONYMS>
2,2',3,3',4,5-Hexachloro-1,1'-biphenyl; 2,2',3,3',4,5-PCB; PCB 129

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0519

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

> <INCHI_KEY>
InChIKey=YFSLABAYQDPWPF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.974162373227514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,3,4-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,3,4-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0519

> <NAME>
2,2',3,3',4,5'-Hexachlorobiphenyl

> <CAS>
52663-66-8

> <SYNONYMS>
2,2',3,3',4,5'-Hexachloro-1,1'-biphenyl; 2,2',3,3',4,5'-PCB; PCB 130

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0520

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-7(14)4-8(15)11(17)12(9)18/h1-4H

> <INCHI_KEY>
InChIKey=WDLTVNWWEZJMPF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.570691116171304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0520

> <NAME>
2,2',3,3',4,6-Hexachlorobiphenyl

> <CAS>
61798-70-7

> <SYNONYMS>
2',2,3',3,4,6-Hexachloro-1,1'-biphenyl; 2,2',3,3',4,6'-Hexachloro-1,1'-biphenyl; 2,2',3,3',4,6-PCB; PCB 131

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0521

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

> <INCHI_KEY>
InChIKey=OKBJVIVEFXPEOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.548097542679272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.31

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0521

> <NAME>
2,2',3,3',4,6'-Hexachlorobiphenyl

> <CAS>
38380-05-1

> <SYNONYMS>
2,2',3,3',4,6'-Hexachloro-1,1'-biphenyl; 2,2',3,3',4,6'-PCB; 2,2',3,3',4,6-Hexachlorobiphenyl; PCB 132

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0522

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

> <INCHI_KEY>
InChIKey=AJKLKINFZLWHQE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.015957126360846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0522

> <NAME>
2,2',3,3',5,5'-Hexachlorobiphenyl

> <CAS>
35694-04-3

> <SYNONYMS>
2,2',3,3',5,5'-Hexachloro-1,1'-biphenyl; 2,2',3,3',5,5'-PCB; 2,3,5,2',3',5'-Hexachlorobiphenyl; PCB 133

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0523

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H

> <INCHI_KEY>
InChIKey=RVWLHPJFOKUPNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.529727496967144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.31

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0523

> <NAME>
2,2',3,3',5,6-Hexachlorobiphenyl

> <CAS>
52704-70-8

> <SYNONYMS>
2,2',3,3',5,6-Hexachloro-1,1'-biphenyl; 2,2',3,3',5,6-PCB; 2,2,'3,3',5,6-Hexachlorobiphenyl; PCB 134

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09231417072D          

 13 14  0  0  0  0            999 V2000
    1.0718    1.8563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0048

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

> <INCHI_KEY>
InChIKey=NMWSKOLWZZWHPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.241618237021886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.039277995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Cl

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-3-phenylbenzene

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.224515854333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
188.653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.99900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0048

> <NAME>
Aroclor 1221

> <CAS>
11104-28-2

> <SYNONYMS>
Arochlor 1221; PCB Aroclor 1221; PCB-1221; Polychorinated biphenyl 1221

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0525

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=FZFUUSROAHKTTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.224691783625133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.29

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0525

> <NAME>
2,2',3,3',6,6'-Hexachlorobiphenyl

> <CAS>
38411-22-2

> <SYNONYMS>
2,2', 3,3',6,6'-Hexachlorobiphenyl; 2,2',3,3',6,6'-Hexachloro-1,1'-biphenyl; 2,2',3,3',6,6'-PCB; 2,3,6,2',3',6'-Hexachloro-1,1'-biphenyl; 2,3,6,2',3',6'-Hexachlorobiphenyl; PCB 136

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0526

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

> <INCHI_KEY>
InChIKey=CKLLRBPBZLTGDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.065497944513158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0526

> <NAME>
2,2',3,4,4',5-Hexachlorobiphenyl

> <CAS>
35694-06-5

> <SYNONYMS>
2,2',3,4,4',5-Hexachloro-1,1'-biphenyl; 2,2',3,4,4',5-PCB; PCB 137

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0527

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

> <INCHI_KEY>
InChIKey=RPUMZMSNLZHIGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05228784550052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0527

> <NAME>
2,2',3,4,4',5'-Hexachlorobiphenyl

> <CAS>
35065-28-2

> <SYNONYMS>
2,2',3',4,4',5-Hexachlorobiphenyl; 2,2',3,4,4',5'-Hexachloro-1,1'-biphenyl; 2,2',3,4,4',5'-PCB; 2,3,4,2',4',5'-Hexachloro-1,1'-biphenyl; 2,3,4,2',4',5'-Hexachlorobiphenyl; PCB 138

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0529

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-3-8(15)10(9(16)4-5)6-1-2-7(14)12(18)11(6)17/h1-4H

> <INCHI_KEY>
InChIKey=XBBRGUHRZBZMPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.76163484182056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,3,4-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,3,4-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0529

> <NAME>
2,2',3,4,4',6'-Hexachlorobiphenyl

> <CAS>
59291-64-4

> <SYNONYMS>
2,2',3,4,4',6'-Hexachloro-1,1'-biphenyl; 2,2',3,4,4',6'-Hexachlorohexachlorobiphenyl; 2,2',3,4,4',6'-PCB; PCB 140

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0530

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

> <INCHI_KEY>
InChIKey=UCLKLGIYGBLTSM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.947258528696725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0530

> <NAME>
2,2',3,4,5,5'-Hexachlorobiphenyl

> <CAS>
52712-04-6

> <SYNONYMS>
1,2,3-Triphenyl-1,3-azaphospholidine; 2,2',3,4,5,5'-Hexachloro-1,1'-biphenyl; 2,2',3,4,5,5'-PCB; 2,3,4,5,2',5'-Hexachloro-1,1'-biphenyl; 2,3,4,5,2',5'-Hexachlorobiphenyl; PCB 141

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0533

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=CXXRQFOKRZJAJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.708821059466434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0533

> <NAME>
2,2',3,4,5',6-Hexachlorobiphenyl

> <CAS>
68194-14-9

> <SYNONYMS>
2,2',3,4,5',6-hexachloro-1,1'-Biphenyl; 2,2',3,4,5',6-PCB; PCB 144

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0534

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-2-1-3-6(14)9(5)10-7(15)4-8(16)11(17)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=JZFZCLFEPXCRCA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.288967690569507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0534

> <NAME>
2,2',3,4,6,6'-Hexachlorobiphenyl

> <CAS>
74472-40-5

> <SYNONYMS>
2,2',3,4,6,6'-Hexachloro-1,1'-biphenyl; 2,2',3,4,6,6'-PCB; PCB 145

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0535

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

> <INCHI_KEY>
InChIKey=BQHCQAQLTCQFJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.094628883076908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.23

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0535

> <NAME>
2,2',3,4',5,5'-Hexachlorobiphenyl

> <CAS>
51908-16-8

> <SYNONYMS>
2,2',3,4',5,5'-Hexachloro-1,1'-biphenyl; 2,2',3,4',5,5'-PCB; PCB 146

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0536

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=AQONCPKMJSBHQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.76063275336175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0536

> <NAME>
2,2',3,4',5,6-Hexachlorobiphenyl

> <CAS>
68194-13-8

> <SYNONYMS>
2,2',3,4',5,6-Hexachloro-1,1'-biphenyl; 2,2',3,4',5,6-PCB; PCB 147

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0537

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)10(17)4-5)11-8(15)2-6(14)3-9(11)16/h1-4H

> <INCHI_KEY>
InChIKey=CTVRBEKNQHJPLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.812154547674155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,3,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,3,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0537

> <NAME>
2,2',3,4',5,6'-Hexachlorobiphenyl

> <CAS>
74472-41-6

> <SYNONYMS>
2,2',3,4',5,6'-Hexachloro-1,1'-biphenyl; 2,2',3,4',5,6'-PCB; PCB 148

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0538

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

> <INCHI_KEY>
InChIKey=LKHLFUVHHXCNJH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.691263588337648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0538

> <NAME>
2,2',3,4',5',6-Hexachlorobiphenyl

> <CAS>
38380-04-0

> <SYNONYMS>
2,2',3',4,5,6'-Hexachlorobiphenyl; 2,2',3,4',5',6-Hexachloro-1,1'-biphenyl; 2,2',3,4',5',6-PCB; PCB 149

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0539

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-3-8(16)10(9(17)4-5)11-6(14)1-2-7(15)12(11)18/h1-4H

> <INCHI_KEY>
InChIKey=RPPNJBZNXQNKNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.438437240529385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0539

> <NAME>
2,2',3,4',6,6'-Hexachlorobiphenyl

> <CAS>
68194-08-1

> <SYNONYMS>
2,2',3',4,6',6-Hexachlorobiphenyl; 2,2',3,4',6,6'-hexachloro-1,1'-Biphenyl; 2,2',3,4',6,6'-PCB; PCB 150

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0540

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=UHCLFIWDCYOTOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.659820944124682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.35

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0540

> <NAME>
2,2',3,5,5',6-Hexachlorobiphenyl

> <CAS>
52663-63-5

> <SYNONYMS>
2,2',3,5,5',6-Hexachloro-1,1'-biphenyl; 2,2',3,5,5',6-PCB; 2,3,5,6,2',5'-Hexachloro-1,1'-biphenyl; 2,3,5,6,2',5'-Hexachlorobiphenyl; PCB 151

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0541

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-5-2-1-3-6(14)9(5)10-11(17)7(15)4-8(16)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=CLODVDBWNVQLGO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.234562677093216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0541

> <NAME>
2,2',3,5,6,6'-Hexachlorobiphenyl

> <CAS>
68194-09-2

> <SYNONYMS>
2,2',3,5,6,6'-Hexachloro-1,1'-biphenyl; 2,2',3,5,6,6'-PCB; PCB 152

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0542

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

> <INCHI_KEY>
InChIKey=MVWHGTYKUMDIHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.185093518673188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0542

> <NAME>
2,2',4,4',5,5'-Hexachlorobiphenyl

> <CAS>
35065-27-1

> <SYNONYMS>
2,2',4,4',5,5'-Hexachloro-1,1'-biphenyl; 2,2',4,4',5,5'-Hexachloro-1,1'biphenyl; 2,2',4,4',5,5'-PCB; 2,2',4,4'5,5'-Hexachlorobiphenyl; 2,4,5,2',4',5'-Hexachloro-1,1'-biphenyl; 2,4,5,2',4',5'-Hexachlorobiphenyl; Hexachlorobiphenyl; PCB 153

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204152D          

 19 20  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0050

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H

> <INCHI_KEY>
InChIKey=CVUGPAFCQJIYDT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.82135071811541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
351.914688823

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2,2-trichloro-1-(2-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
6.4575023993333325

> <ALOGPS_LOGS>
-8.11

> <JCHEM_MASS>
354.486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
85.31569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o,p'-DDT

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0050

> <NAME>
O,P'-DDT

> <CAS>
789-02-6

> <SYNONYMS>
1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane; 1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene; 2,2,2,o,p'-Pentachloroethylidenebisbenzene; 2,2-Bis(o,p-chlorophenyl)-1,1,1-trichloroethane; 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane; DDT-o,p'; o,p'-DDT; O,P'-ddt; o,p'-DDT (r)-isomer; o,p-DDT; Ortho,para'-DDT; p,p'-DDT

> <TYPES>
Organic Compound; Organochloride; Pesticide; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0545

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

> <INCHI_KEY>
InChIKey=LCXMEXLGMKFLQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.278517862190974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.33

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0545

> <NAME>
2,3,3',4,4',5-Hexachlorobiphenyl

> <CAS>
38380-08-4

> <SYNONYMS>
2,3,3',4,4',5-Hexachloro-1,1'-biphenyl; 2,3,3',4,4',5-PCB; 2,3,4,5,3',4'-Hexachloro-1,1'-biphenyl; 2,3,4,5,3',4'-Hexachlorobiphenyl; 3,4,2',3',4',5'-Hexachloro-1,1'-biphenyl; 3,4,2',3',4',5'-Hexachlorobiphenyl; PCB 156

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0546

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H

> <INCHI_KEY>
InChIKey=YTWXDQVNPCIEOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.23918463849407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-4-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-4-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0546

> <NAME>
2,3,3',4,4',5'-Hexachlorobiphenyl

> <CAS>
69782-90-7

> <SYNONYMS>
2,3,3',4,4',5'-Hexachloro-1,1'-biphenyl; 2,3,3',4,4',5'-PCB; 2,3,4,3',4',5'-Hexachloro-1,1'-biphenyl; 2,3,4,3',4',5'-Hexachlorobiphenyl; PCB 157

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0548

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

> <INCHI_KEY>
InChIKey=YZKLGRAIIIGOHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.302842235861892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0548

> <NAME>
2,3,3',4,5,5'-Hexachlorobiphenyl

> <CAS>
39635-35-3

> <SYNONYMS>
2,3,3',4,5,5'-Hexachloro-1,1'-biphenyl; 2,3,3',4,5,5'-PCB; PCB 159

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10061412442D          

 18 19  0  0  0  0            999 V2000
    3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    2.6145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
  4 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0549

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

> <INCHI_KEY>
InChIKey=JHJMZCXLJXRCHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
30.92315688621195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(3-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0549

> <NAME>
2,3,3',4,5,6-Hexachlorobiphenyl

> <CAS>
41411-62-5

> <SYNONYMS>
2,3,3',4',5,6-Hexachloro-1,1'-biphenyl; 2,3,3',4,5,6-Hexachloro-1,1'-biphenyl; 2,3,3',4,5,6-PCB; PCB 160

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0550

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)10-8(15)4-9(16)11(17)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=UNPTZXSJGZTGJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.10849173829053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0550

> <NAME>
2,3,3',4,5',6-Hexachlorobiphenyl

> <CAS>
74472-43-8

> <SYNONYMS>
2,3,3',4,5',6-Hexachloro-1,1'-biphenyl; 2,3,3',4,5',6-PCB; PCB 161

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0551

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H

> <INCHI_KEY>
InChIKey=AHZUOPSGLWYCNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.28637210451584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.23

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0551

> <NAME>
2,3,3',4',5,5'-Hexachlorobiphenyl

> <CAS>
39635-34-2

> <SYNONYMS>
2,3,3',4',5,5'-hexachloro-1,1'-biphenyl; 2,3,3',4',5,5'-PCB; BCP 162

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0552

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=ZAGRQXMWMRUYRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05023200758456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0552

> <NAME>
2,3,3',4',5,6-Hexachlorobiphenyl

> <CAS>
74472-44-9

> <SYNONYMS>
2,3,3',4',5,6-Hexachloro-1,1'-biphenyl; 2,3,3',4',5,6-PCB; PCB 163

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
  7 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0553

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

> <INCHI_KEY>
InChIKey=HAZQOLYHFUUJJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.92595273156225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0553

> <NAME>
2,3,3',4',5',6-Hexachlorobiphenyl

> <CAS>
74472-45-0

> <SYNONYMS>
2,3,3',4',5',6-Hexachloro-1,1'-biphenyl; 2,3,3',4',5',6-PCB; PCB 164

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0554

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)10-11(17)8(15)4-9(16)12(10)18/h1-4H

> <INCHI_KEY>
InChIKey=ZEATXTCWXKQPHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05409216021606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0554

> <NAME>
2,3,3',5,5',6-Hexachlorobiphenyl

> <CAS>
74472-46-1

> <SYNONYMS>
2,3,3',5,5',6-Hexachloro-1,1'-biphenyl; 2,3,3',5,5',6-PCB; PCB 165

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0555

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-3-1-5(2-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

> <INCHI_KEY>
InChIKey=BTOCFTAWZMMTNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07961333545872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.35

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(4-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0555

> <NAME>
2,3,4,4',5,6-Hexachlorobiphenyl

> <CAS>
41411-63-6

> <SYNONYMS>
2,3,4,4',5,6-Hexachloro-1,1'-biphenyl; 2,3,4,4',5,6-PCB; PCB 166

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0556

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

> <INCHI_KEY>
InChIKey=AZXHAWRMEPZSSV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.37697556416721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0556

> <NAME>
2,3',4,4',5,5'-Hexachlorobiphenyl

> <CAS>
52663-72-6

> <SYNONYMS>
2,3',4,4',5,5'-Hexachloro-1,1'-biphenyl; 2,3',4,4',5,5'-PCB; 2,4,5,3',4',5'-Hexachloro-1,1'-biphenyl; 2,4,5,3',4',5'-Hexachlorobiphenyl; PCB 167

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0557

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H

> <INCHI_KEY>
InChIKey=PITHIPNORFGJPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.13197790837113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0557

> <NAME>
2,3',4,4',5',6-Hexachlorobiphenyl

> <CAS>
59291-65-5

> <SYNONYMS>
2,3',4,4',5',6-hexachloro-1,1'-Biphenyl; 2,3',4,4',5',6-PCB; 5'-Hexachloro-biphenyl; 5'-Hexachlorobiphenyl; PCB 168

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0559

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

> <INCHI_KEY>
InChIKey=RMPWIIKNWPVWNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17323083290172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0559

> <NAME>
2,2',3,3',4,4',5-Heptachlorobiphenyl

> <CAS>
35065-30-6

> <SYNONYMS>
2,2',3,3',4,4',5-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,4',5-PCB; PCB 170

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0560

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

> <INCHI_KEY>
InChIKey=TZMHVHLTPWKZCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89144357641832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,4-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,4-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0560

> <NAME>
2,2',3,3',4,4',6-Heptachlorobiphenyl

> <CAS>
52663-71-5

> <SYNONYMS>
2,2',3,3',4,4',6-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,4',6-PCB; 4'-Heptachloro-biphenyl; 4'-Heptachlorobiphenyl; PCB 171

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0561

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

> <INCHI_KEY>
InChIKey=HOPMUCXYRNOABF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20253470845823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0561

> <NAME>
2,2',3,3',4,5,5'-Heptachlorobiphenyl

> <CAS>
52663-74-8

> <SYNONYMS>
2,2',3,3',4,5,5',-Hexachlorobiphenyl; 2,2',3,3',4,5,5'-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,5,5'-PCB; PCB 172

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0562

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-3-1-2-4(7(5)14)6-8(15)10(17)12(19)11(18)9(6)16/h1-3H

> <INCHI_KEY>
InChIKey=PAYFWJAKKLILIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70882543338578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.79

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0562

> <NAME>
2,2',3,3',4,5,6-Heptachlorobiphenyl

> <CAS>
68194-16-1

> <SYNONYMS>
2,2',3,3',4,5,6,-Hexachlorobiphenyl; 2,2',3,3',4,5,6-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,5,6-PCB; Heptachloro-1,1'-biphenyl; Heptachlorobiphenyl; PCB 173

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0563

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

> <INCHI_KEY>
InChIKey=ZDLMBNHYTPHDLF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7637804073363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0563

> <NAME>
2,2',3,3',4,5,6'-Heptachlorobiphenyl

> <CAS>
38411-25-5

> <SYNONYMS>
2,2',3,3',4,5,6'-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,5,6'-Hexachlorobiphenyl; 2,2',3,3',4,5,6'-PCB; PCB 174

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416572D          

 20 20  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0052

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

> <INCHI_KEY>
InChIKey=DOIRQSBPFJWKBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.146209124049165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibutyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.627997773333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
278.3435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620186516919

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
77.85579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl-phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0052

> <NAME>
Dibutyl phthalate

> <CAS>
84-74-2

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-dibutyl ester; 1,2-Benzenedicarboxylic acid, dibutyl ester; Araldite 502; Benzene-O-dicarboxylic acid di-N-butyl ester; Benzene-O-dicarboxylic acid, di-N-butyl ester; Benzenedicarboxylic acid, dibutyl ester; BUFA; Butyl phthalate; Butylphthalate; Celluflex DPB; DBP (ester); Di N butyl phthalate; Di-N-butyl phthalate; Di-N-butyl phthalate (dbup); Di-N-butylester kyseliny ftalove; Di-N-butylorthophthalate; di-N-butyphthalatel; Dibutyl 1, 2-benzenedicarboxylate; Dibutyl 1,2-benzenedicarboxylate; Dibutyl ester of 1,2-benzenedicarboxylic acid; Dibutyl O-phthalate; Dibutyl phthalated; Dibutyl phthalic acid; Dibutyl-1,2-benzenedicarboxylate; Dibutyl-O-phthalate; Dibutyl-Phthalate; Dibutyll phthalate; Dibutylphthalate; Dibutylphthatlate; Elaol; Ergoplast FDB; Ersoplast fda; Genoplast B; Hatcol DBP; Hexaplas m/b; Kodaflex DBP; Morflex 240; N-Butyl phthalate; N-Butylphthalate; O-Benzenedicarboxylic acid, dibutyl ester; Ortho-dibutyl phthalate; Phthalic acid di-N-butyl ester; Phthalic acid dibutyl ester; Phthalic acid, dibutyl ester; Polycizer DBP; Rapidcelltrade markP; RC plasticizer DBP; Staflex DBP; Uniflex DBP; Unimoll DB; Uniplex 150; Witcizer 300

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0564

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

> <INCHI_KEY>
InChIKey=KJBDZJFSYQUNJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93526264443966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0564

> <NAME>
2,2',3,3',4,5',6-Heptachlorobiphenyl

> <CAS>
40186-70-7

> <SYNONYMS>
2,2',3,3',4,5',6-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,5',6-PCB; PCB 175

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0565

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

> <INCHI_KEY>
InChIKey=HGMYRFJAJNYBRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55382088941656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0565

> <NAME>
2,2',3,3',4,6,6'-Heptachlorobiphenyl

> <CAS>
52663-65-7

> <SYNONYMS>
1,1'-Biphenyl, 2,2',3,3',4,6,6'-heptachloro; 2,2',3,3',4,6,6'-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,6,6'-PCB; PCB 176

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0566

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H

> <INCHI_KEY>
InChIKey=CXOYNJAHPUASHN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.84664050949325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,4-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,4-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0566

> <NAME>
2,2',3,3',4,5',6'-Heptachlorobiphenyl

> <CAS>
52663-70-4

> <SYNONYMS>
2,2',3,3',4',5,6-Heptachloro-1,1'-biphenyl; 2,2',3,3',4',5,6-Heptachlorobiphenyl; 2,2',3,3',4,5',6'-Heptachloro-1,1'-biphenyl; 2,2',3,3',4,5',6'-PCB; PCB 177

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0567

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

> <INCHI_KEY>
InChIKey=WCIBKXHMIXUQHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8854717209331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0567

> <NAME>
2,2',3,3',5,5',6-Heptachlorobiphenyl

> <CAS>
52663-67-9

> <SYNONYMS>
2,2',3,3',5,5',6-Heptachloro-1,1'-biphenyl; 2,2',3,3',5,5',6-PCB; 2,3,5,2',3',5',6'-Heptachloro-1,1'-biphenyl; 2,3,5,2',3',5',6'-Heptachlorobiphenyl; 2,3,5,6,2',3',5'-Heptachloro-1,1'-biphenyl; 2,3,5,6,2',3',5'-Heptachlorobiphenyl; PCB 178

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0568

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H

> <INCHI_KEY>
InChIKey=XYHVYEUZLSYHDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.48344564565347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0568

> <NAME>
2,2',3,3',5,6,6'-Heptachlorobiphenyl

> <CAS>
52663-64-6

> <SYNONYMS>
2,2',3,3',5,6,6'-Heptachloro-1,1'-biphenyl; 2,2',3,3',5,6,6'-PCB; 2,3,5,6,2',3',6'-Heptachloro-1,1'-biphenyl; 2,3,5,6,2',3',6'-Heptachlorobiphenyl; 2,3,6,2',3',5',6'-Heptachloro-1,1'-biphenyl; 2,3,6,2',3',5',6'-Heptachlorobiphenyl; PDB 179

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0569

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

> <INCHI_KEY>
InChIKey=WBHQEUPUMONIKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.291262659936734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0569

> <NAME>
2,2',3,4,4',5,5'-Heptachlorobiphenyl

> <CAS>
35065-29-3

> <SYNONYMS>
2,2',3,4,4',5,5'-Heptachloro-1,1'-biphenyl; 2,2',3,4,4',5,5'-PCB; 2,3,4,5,2',4',5'-Heptachloro-1,1'-biphenyl; 2,3,4,5,2',4',5'-Heptachlorobiphenyl; 5'Heptachlorobiphenyl; PCB 180

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0570

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

> <INCHI_KEY>
InChIKey=DJEUXBQAKBLKPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.943966034391075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0570

> <NAME>
2,2',3,4,4',5,6-Heptachlorobiphenyl

> <CAS>
74472-47-2

> <SYNONYMS>
2,2',3,4,4',5,6,-Heptachlorobiphenyl; 2,2',3,4,4',5,6-Heptachloro-1,1'-biphenyl; 2,2',3,4,4',5,6-PCB; PCB 181

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0571

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-6(14)9(7(15)2-4)5-3-8(16)11(18)12(19)10(5)17/h1-3H

> <INCHI_KEY>
InChIKey=RXRLRYZUMSYVLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.98073816024293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,4,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,4,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0571

> <NAME>
2,2',3,4,4',5,6'-Heptachlorobiphenyl

> <CAS>
60145-23-5

> <SYNONYMS>
2,2',3,4,4',5,6'-Heptachloro-1,1'-biphenyl; 2,2',3,4,4',5,6'-PCB; PCB 182

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0572

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

> <INCHI_KEY>
InChIKey=KQBFUDNJKCZEDQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.03155385083233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0572

> <NAME>
2,2',3,4,4',5',6-Heptachlorobiphenyl

> <CAS>
52663-69-1

> <SYNONYMS>
2,2',3,4,4',5',6-Heptachloro-1,1'-biphenyl; 2,2',3,4,4',5',6-PCB; PCB 183

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0574

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

> <INCHI_KEY>
InChIKey=PYZHTHZEHQHHEN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.832247141973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.75

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0574

> <NAME>
2,2',3,4,5,5',6-Heptachlorobiphenyl

> <CAS>
52712-05-7

> <SYNONYMS>
2,2',3,4,5,5',6-Heptachloro-1,1'-biphenyl; 2,2',3,4,5,5',6-PCB; 2,2',3,4,5,5'-Heptachloro-1,1'-biphenyl; 2,2',3,4,5,5'-Heptachlorobiphenyl; 2,3,4,5,6,2',5'-Heptachloro-1,1'-biphenyl; 2,3,4,5,6,2',5'-Heptachlorobiphenyl; PCB 185

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0575

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(Cl)=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-2-1-3-5(14)6(4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

> <INCHI_KEY>
InChIKey=FGDPOTMRBQHPJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39210504440618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.79

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0575

> <NAME>
2,2',3,4,5,6,6'-Heptachlorobiphenyl

> <CAS>
74472-49-4

> <SYNONYMS>
2,2',3,4,5,6,6'-Heptachloro-1,1'-biphenyl; 2,2',3,4,5,6,6'-PCB; PCB 186

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0577

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-11(18)7(16)3-8(17)12(10)19/h1-3H

> <INCHI_KEY>
InChIKey=MMTJWDQKGUNSDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70740418921085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,4,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,4,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0577

> <NAME>
2,2',3,4',5,6,6'-Heptachlorobiphenyl

> <CAS>
74487-85-7

> <SYNONYMS>
2,2',3,4',5,6,6'-Heptachloro-1,1'-biphenyl; 2,2',3,4',5,6,6'-PCB; PCB 188

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0578

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

> <INCHI_KEY>
InChIKey=XUAWBXBYHDRROL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49508692735749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0578

> <NAME>
2,3,3',4,4',5,5'-Heptachlorobiphenyl

> <CAS>
39635-31-9

> <SYNONYMS>
2,3,3',4,4',5,5'-Heptachloro-1,1'-biphenyl; 2,3,3',4,4',5,5'-PCB; 2,3,4,5,3',4',5'-Heptachloro-1,1'-biphenyl; 2,3,4,5,3',4',5'-Heptachlorobiphenyl; PCB 189

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0579

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

> <INCHI_KEY>
InChIKey=TYEDCFVCFDKSBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.227537575887546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0579

> <NAME>
2,3,3',4,4',5,6-Heptachlorobiphenyl

> <CAS>
41411-64-7

> <SYNONYMS>
2,3,3',4,4',5,6-Heptachloro-1,1'-biphenyl; 2,3,3',4,4',5,6-PCB; PCB 190

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0580

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

> <INCHI_KEY>
InChIKey=TVFXBXWAXIMLAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.287307849724684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0580

> <NAME>
2,3,3',4,4',5',6-Heptachlorobiphenyl

> <CAS>
74472-50-7

> <SYNONYMS>
2,3,3',4,4',5',6-Heptachloro-1,1'-biphenyl; 2,3,3',4,4',5',6-PCB; PCB 191

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413492D          

 19 20  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0581

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)3-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

> <INCHI_KEY>
InChIKey=ZUTDUGMNROUBOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22960226581901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.78

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0581

> <NAME>
2,3,3',4,5,5',6-Heptachlorobiphenyl

> <CAS>
74472-51-8

> <SYNONYMS>
2,3,3',4,5,5',6-Heptachloro-1,1'-biphenyl; 2,3,3',4,5,5',6-PCB; PCB 192

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0583

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

> <INCHI_KEY>
InChIKey=DTMRKGRREZAYAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.40144688561856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.01

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.00

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0583

> <NAME>
2,2',3,3',4,4',5,5'-Octachlorobiphenyl

> <CAS>
35694-08-7

> <SYNONYMS>
2,2',3,3',4,4',5,5'-Octachloro-1,1'-biphenyl; 2,2',3,3',4,4',5,5'-PCB; 2,3,4,5,2',3',4',5'-Octachlorobiphenyl; PCB 194

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0584

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

> <INCHI_KEY>
InChIKey=JAHJITLFJSDRCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03808494757358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,4-trichlorophenyl)benzene

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.06

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,4-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0584

> <NAME>
2,2',3,3',4,4',5,6-Octachlorobiphenyl

> <CAS>
52663-78-2

> <SYNONYMS>
2,2',3,3',4,4',5,6-Octachloro-1,1'-biphenyl; 2,2',3,3',4,4',5,6-PCB; Octachlorobiphenyl; PCB 195; Tetrachloro(tetrachlorophenyl)benzene

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0585

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

> <INCHI_KEY>
InChIKey=BQFCCUSDZLKBJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.12644757982706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,4,5-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.06

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.05

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,4,5-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0585

> <NAME>
2,2',3,3',4,4',5,6'-Octachlorobiphenyl

> <CAS>
42740-50-1

> <SYNONYMS>
2,2',3,3',4,4',5,6'-Octachloro-1,1'-biphenyl; 2,2',3,3',4,4',5,6'-PCB; PCB 196

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0586

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H

> <INCHI_KEY>
InChIKey=YPDBBDKYNWRFMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89499031481947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,4,6-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.06

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.05

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,4,6-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0586

> <NAME>
2,2',3,3',4,4',6,6'-Octachlorobiphenyl

> <CAS>
33091-17-7

> <SYNONYMS>
2,2',3,3',4,4',6,6'-Octachloro-1,1'-biphenyl; 2,2',3,3',4,4',6,6'-PCB; PCB 197

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0587

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-3-1-4(7(15)5(14)2-3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

> <INCHI_KEY>
InChIKey=PJHBSPRZHUOIAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07497833988794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.06

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0587

> <NAME>
2,2',3,3',4,5,5',6-Octachlorobiphenyl

> <CAS>
68194-17-2

> <SYNONYMS>
2,2',3,3',4,5',5,6-Octachlorobiphenyl; 2,2',3,3',4,5,5',6-Octachloro-1,1'-biphenyl; 2,2',3,3',4,5,5',6-PCB; 2,2'3,3',4,5,5',6-Octachloro-1,1'-biphenyl; PCB 198

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0592

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

> <INCHI_KEY>
InChIKey=DCPDZFRGNJDWPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16935435611329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
8.06

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.05

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0592

> <NAME>
2,2',3,4,4',5,5',6-Octachlorobiphenyl

> <CAS>
52663-76-0

> <SYNONYMS>
2,2',3,4,4',5,5',6-Octachloro-1,1'-biphenyl; 2,2',3,4,4',5,5',6-PCB; PCB 203

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0593

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-3-1-4(14)6(5(15)2-3)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

> <INCHI_KEY>
InChIKey=JDZUWXRNKHXZFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.87370840134109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,4,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
8.04

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.06

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,4,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0593

> <NAME>
2,2',3,4,4',5,6,6'-Octachlorobiphenyl

> <CAS>
74472-52-9

> <SYNONYMS>
2,2',3, 4,4',5,6,6'-Octachlorobiphenyl; 2,2',3,4,4',5,6,6'-Octachloro-1,1'-biphenyl; 2,2',3,4,4',5,6,6'-PCB; PCB 204

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416552D          

 19 19  0  0  0  0            999 V2000
    3.2704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0056

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

> <INCHI_KEY>
InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.475314533235036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
304.10104975

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N2O3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphorothioate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.192061325666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
304.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.185196543233111

> <JCHEM_POLAR_SURFACE_AREA>
53.47000000000001

> <JCHEM_REFRACTIVITY>
80.75959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl O-2-isopropyl-6-methylpyrimidin-4-yl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0056

> <NAME>
Diazinon

> <CAS>
333-41-5

> <SYNONYMS>
Agridin 60; Alfa-tox; Antigal; Antlak; Bassadinon; Basudin; Bazuden; Bazudin; Bazudine; Ciazinon; Compass; Dacutox; Dassitox; Dazzel; Delzinon; Diagran; Dianon; Diazide; Diazinone; Diazitol; Diazol; Dicid; Diethyl 2-isopropyl-4-methyl-6-pyrimidyl thionophosphate; Diethyl dimpylatum; Dimpylate; Dipofene; Disonex; Dizictol; Diziktol; Dizinil; Dizinon; Drawizon; Dyzol; Ektoband; Exodin; Fezudin; Flytrol; Galesan; Gardentox; Isopropylmethylpyrimidyl diethyl thiophosphate; Kayazinon; Kayazol; Knox-out; Meodinon; Nedcidol; Neocidol; Neodinon; Neotsidol; Nipsan; Nucidol; O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate; Oleodiazinon; Optimizer; Root guard; Sarolex; Spectracide; Spertacide; Srolex; Terminator

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Insecticide; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0594

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

> <INCHI_KEY>
InChIKey=VXXBCDUYUQKWCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.438560392120216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
8.07

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.05

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0594

> <NAME>
2,3,3',4,4',5,5',6-Octachlorobiphenyl

> <CAS>
74472-53-0

> <SYNONYMS>
2,3,3',4,4',5,5',6-Octachloro-1,1'-biphenyl; 2,3,3',4,4',5,5',6-PCB; PCB 205

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204302D          

 21 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0595

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

> <INCHI_KEY>
InChIKey=JFIMDKGRGPNPRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27709985712882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
459.727499395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,4,5-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.25

> <JCHEM_LOGP>
9.056873265

> <ALOGPS_LOGS>
-9.19

> <JCHEM_MASS>
464.213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
94.43739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonachloro-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0595

> <NAME>
2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl

> <CAS>
40186-72-9

> <SYNONYMS>
2,2',3,3',4,4',5,5',6-Nonachloro-1,1'-biphenyl; 2,2',3,3',4,4',5,5',6-PCB; 2,3,4,5,6,2',3',4',5'-Nonachlorobiphenyl; Nonachloro-1,1'-biphenyl; PCB 206

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204302D          

 21 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0596

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

> <INCHI_KEY>
InChIKey=YGDPIDTZOQGPAX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0098886117471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
459.727499395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,4,6-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
9.056873265

> <ALOGPS_LOGS>
-9.29

> <JCHEM_MASS>
464.213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
94.43739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,4,6-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0596

> <NAME>
2,2',3,3',4,4',5,6,6'-Nonachlorobiphenyl

> <CAS>
52663-79-3

> <SYNONYMS>
2,2',3,3',4,4',5,6,6'-Nonachloro-1,1'-biphenyl; 2,2',3,3',4,4',5,6,6'-PCB; 2,2',3,3',4,4',5,6,6-Nonachlorobiphenyl; PCB 207

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204302D          

 21 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0597

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

> <INCHI_KEY>
InChIKey=XIFFTDRFWYFAPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.934142463247326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
459.727499395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HCl9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,5,6-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.34

> <JCHEM_LOGP>
9.056873265

> <ALOGPS_LOGS>
-9.25

> <JCHEM_MASS>
464.213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
94.43739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,5,6-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0597

> <NAME>
2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl

> <CAS>
52663-77-1

> <SYNONYMS>
2,2',3,3',4,5,5',6,6'-Nonachloro-1,1'-biphenyl; 2,2',3,3',4,5,5',6,6'-PCB; 6'-Nonachloro-biphenyl; PCB 208

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204302D          

 22 23  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0598

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

> <INCHI_KEY>
InChIKey=ONXPZLFXDMAPRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.138749520606254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
493.68852707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12Cl10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(pentachlorophenyl)benzene

> <ALOGPS_LOGP>
8.59

> <JCHEM_LOGP>
9.660917941333334

> <ALOGPS_LOGS>
-9.38

> <JCHEM_MASS>
498.658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
99.24219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0598

> <NAME>
Decachlorobiphenyl

> <CAS>
2051-24-3

> <SYNONYMS>
2,2',3,3',4,4', 5,5',6,6'-Decachlorobiphenyl; 2,2',3,3',4,4', 5,5',6,6'-PCB; 2,2',3,3',4,4',5,5',6,6'-Decachloro-1,1'-biphenyl; 2,2',3,3',4,4',5,5',6,6'-Decachlorobiphenyl; Decachloro-1,1'-biphenyl; PCB 209; Perchlorobiphenyl

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204562D          

 21 22  0  0  0  0            999 V2000
   -1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -3.3809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.3349    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0617

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

> <INCHI_KEY>
InChIKey=RAPBNVDSDCTNRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10430579735245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.031999728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14Cl2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.268338451333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
325.187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.98775490955954

> <JCHEM_PKA_STRONGEST_BASIC>
-4.553756002558656

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
82.60940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Acar

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0617

> <NAME>
Chlorbenzylate

> <CAS>
510-15-6

> <SYNONYMS>
4,4'-Dichlorobenzilate; 4,4'-Dichlorobenzilic acid ethyl ester; Ben-o-chlor; Benz-o-chlor; Benzilan; Benzilen; Chlorbenside; Chlorbenzilat; Chlorbenzilate; Chlorbenzylic acid; Chlorobenzylate; Dichlorobenzilic acid ethyl ester; Ethyl 2-hydroxy-2,2-bis(4-chlorophenyl)acetate; Ethyl 2-hydroxy-2,2-di(p-chlorophenyl)acetate; Ethyl 4, 4'-dichlorodiphenyl glycollate; Ethyl 4,4'-dichlorobenzilate; Ethyl 4,4'-dichlorodiphenyl glycollate; ethyl 4,4'-dichlorodiphenylglycol late; ethyl 4,4'-dichlorodiphenylglycollate; Ethyl 4,4'-dichlorophenyl glycollate; Ethyl bis(4-chlorophenyl)(hydroxy)acetate; Ethyl di(p-chlorophenyl)glycollate; Ethyl ester OF 4,4'-dichlorobenzilic acid; Ethyl p, p'-dichlorobenzilate; Ethyl p,p'-dichlorobenzilate; Ethyl-2-hydroxy-2,2-bis(4-chlorophenyl)acetate; Ethyl-4,4'-dichlorobenzilate; Ethyldichlorobenzilate

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Ester; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204302D          

 14 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0619

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC3=CC=CC=C3C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

> <INCHI_KEY>
InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.608963016331202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
178.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracene

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.9521993293333337

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
178.2292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.9584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthracene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0619

> <NAME>
Anthracene

> <CAS>
120-12-7

> <SYNONYMS>
Anthracene oil; Anthraxcene; Bis-alkylamino anthracene; Coal tar pitch volatiles:anthracene; Green oil; p-naphthalene; Paranaphthalene; Polyacenes; Sterilite hop defoliant

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 08251413482D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0058

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.085558841067837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
106.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-xylene

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
106.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-xylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0058

> <NAME>
m-Xylene

> <CAS>
108-38-3

> <SYNONYMS>
1,3-Dimethylbenzene; 1,3-Dimethylbenzol; 1,3-Xylene; 3-xylene; m-dimethylbenzene; m-Methyltoluene; m-Xylol; meta-Xylene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Solvent; Pollutant; Food Toxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 13 15  0  0  0  0            999 V2000
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0625

> <DATABASE_NAME>
t3db

> <SMILES>
C1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2

> <INCHI_KEY>
InChIKey=NIHNNTQXNPWCJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.364077262611023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
166.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluorene

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.7390193889999996

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
166.2185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78972655962262

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.87340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0625

> <NAME>
Fluorene

> <CAS>
86-73-7

> <SYNONYMS>
2,2'-Methylenebiphenyl; 2,3-Benzindene; 2,3-Benzoindene; 9H-Fluorene; alpha-diphenylenemethane-9H-fluorene; Diphenylenemethane; Fluoren; o-Biphenylenemethane; ortho-Biphenylenemethane; p-Biphenylmethane; para-Biphenylmethane

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 18 21  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0627

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC3=CC4=CC=CC=C4C=C3C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H

> <INCHI_KEY>
InChIKey=IFLREYGFSNHWGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.90889359579019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetracene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
4.941676085999999

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
228.2879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.4086

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0627

> <NAME>
Tetracene

> <CAS>
92-24-0

> <SYNONYMS>
2,3-Benzanthracene; 2,3-Benzanthrene; Benz(b)anthracene; Benzo[b]anthracene; Benz[b]anthracene; Chrysogen; Methacene; Naphthacene; Rubene; Tetracen

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 22 26  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0629

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC3=CC4=CC5=CC=CC=C5C=C4C=C3C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H

> <INCHI_KEY>
InChIKey=SLIUAWYAILUBJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.389344291698336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacene

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
5.931152842666667

> <ALOGPS_LOGS>
-8.68

> <JCHEM_MASS>
278.3466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.8588

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.82e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0629

> <NAME>
Pentacene

> <CAS>
135-48-8

> <SYNONYMS>
2,3,6,7-Dibenzanthracene; 2,3:6,7-Dibenzanthracene; Benzo(b)naphthacene; Benzo[b]naphthacene; Lin-dibenzanthracene; Lin-naphthoanthracene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 18 21  0  0  0  0            999 V2000
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 18  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0630

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

> <INCHI_KEY>
InChIKey=SLGBZMMZGDRARJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.352103734536588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylene

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
4.941676085999999

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MASS>
228.2879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.40860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0630

> <NAME>
Triphenylene

> <CAS>
217-59-4

> <SYNONYMS>
1,2,3,4-Dibenznaphthalene; 9,10-Benzophenanthrene; 9,10-Benzphenanthrene; Benzo(l)phenanthrene; Isochrysene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 32 41  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  3 24  2  0  0  0  0
 24 25  1  0  0  0  0
  6 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  2  0  0  0  0
 28 29  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 19 32  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0631

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=C3C4=C5C6=C(C=CC7=C6C6=C(C=CC8=CC9=C(C3=C(C=C2)C=C9)C5=C68)C=C7)C=C14

> <INCHI_IDENTIFIER>
InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H

> <INCHI_KEY>
InChIKey=LSQODMMMSXHVCN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76125021325325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
398.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ovalene

> <ALOGPS_LOGP>
8.44

> <JCHEM_LOGP>
7.589793599333333

> <ALOGPS_LOGS>
-8.27

> <JCHEM_MASS>
398.4536

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
130.67979999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ovalene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0631

> <NAME>
Ovalene

> <CAS>
190-26-1

> <SYNONYMS>
1,14:3,4:7,8:10,11-Tetraethenodibenzo[fg,op]naphthacene; Phenanthro[3,4,5,6-qrabc]coronene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 22 27  0  0  0  0            999 V2000
    7.4486   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 19  2  0  0  0  0
 19 20  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 22  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0632

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC3=C4C5=C(C=CC=C5C=C5C=CC(=C1)C2=C45)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H

> <INCHI_KEY>
InChIKey=YFIJJNAKSZUOLT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653514072658215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
276.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[11.7.1.1⁴,²⁰.0²,¹¹.0³,⁸.0¹⁷,²¹]docosa-1(20),2,4(22),5,7,9,11,13,15,17(21),18-undecaene

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
5.605132388666666

> <ALOGPS_LOGS>
-8.52

> <JCHEM_MASS>
276.3307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
90.93699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0632

> <NAME>
Anthanthrene

> <CAS>
191-26-4

> <SYNONYMS>
Anthranthrene; Dibenzo(cd,jk)pyrene; Dibenzo(def,mno)chrysene; Dibenzo[cd,jk]pyrene; Dibenzo[def,mmo]chrysene; Dibenz[def,mno]chrysene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 14 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0633

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC3=CC=CC=C3N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H

> <INCHI_KEY>
InChIKey=DZBUGLKDJFMEHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.01330710956907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.073499293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
acridine

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.506227553666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
179.2173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.150636974962099

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
56.05749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acridine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0633

> <NAME>
Acridine

> <CAS>
260-94-6

> <SYNONYMS>
10-Azaanthracene; 2,3,5,6-dibenzopyridine; 2,3-Benzoquinoline; 9-Azaanthracene; Aceridine; Acrydine; Benzo(b)quinoline; Benzo[b]quinoline; Dibenzo(b,e)pyridine; Dibenzo[b,e]pyridine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 08251413482D          

 22 24  0  0  1  0            999 V2000
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.6670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.8094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.5484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.3818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    2.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  6  0  0  0
  5 12  1  1  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
  3 20  1  1  0  0  0
 21  4  1  0  0  0  0
  5 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0059

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(Cl)CC2([H])C([H])([C@@]1([H])Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3-,4?,5-,8-,9+/m0/s1

> <INCHI_KEY>
InChIKey=BIWJNBZANLAXMG-MRAITHJBSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55036640592347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.797771848

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6Cl8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4S,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.269994390333333

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MASS>
409.779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.3794

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0059

> <NAME>
cis-Chlordane

> <CAS>
5103-71-9

> <SYNONYMS>
a-chlordan; a-chlordane; Alpha-chlordane; Chlordane cis; cis-Chlordan

> <TYPES>
Organic Compound; Organochloride; Pesticide; Synthetic Compound

$$$$

  Mrv0541 09051416582D          

 10 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0634

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

> <INCHI_KEY>
InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.946923419185127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
129.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
quinoline

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.1309004713333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
129.1586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.502796147983029

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.979299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinch

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0634

> <NAME>
Quinoline

> <CAS>
91-22-5

> <SYNONYMS>
1-Azanaphthalene; 1-Benzazine; 1-Benzine; 2,3-Benzopyridine; Benzo(b)pyridine; Benzo[b]pyridine; Chinoleine; Chinolin; Chinoline; Leucol; Leukol; Quinolin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pesticide; Pollutant; Food Toxin; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 10 11  0  0  0  0            999 V2000
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0635

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H

> <INCHI_KEY>
InChIKey=CUFNKYGDVFVPHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.698152313886654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
128.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azulene

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.9627225726666664

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
128.1705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azulene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0635

> <NAME>
Azulene

> <CAS>
275-51-4

> <SYNONYMS>
Azulekeep; Azulen; Azunamic; Bicyclo(0.3.5)deca-1,3,5,7,9-pentaene; Bicyclo(5.3.0)-1,3,5,7,9-decapentaene; Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene; Bicyclo(5.3.0)decapentaene; Bicyclo[5.3.0]decapentaene; Cyclopentacycloheptene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 22 26  0  0  0  0            999 V2000
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0636

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(C=CC3=C2C=CC2=C3C=CC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H

> <INCHI_KEY>
InChIKey=GBROPGWFBFCKAG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.812268643360404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
picene

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
5.931152842666667

> <ALOGPS_LOGS>
-8.68

> <JCHEM_MASS>
278.3466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
91.85880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
picene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0636

> <NAME>
Picene

> <CAS>
213-46-7

> <SYNONYMS>
1,2,7,8-Dibenzphenanthrene; 1,2:7,8-Dibenzophenanthrene; 3,4-Benzchrysene; b,b-Binaphthyleneethene; Benzo(a)chrysene; Benzo[a]chrysene; Beta,beta-binaphthyleneethene; Dibenzo(a,I)phenanthrene; Pycene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204562D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Be  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0639

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Be]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Be/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=YUOUKRIPFJKDJY-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.443164750455765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
127.038790815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6BeO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)beryllio acetate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.11340000000000004

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MASS>
127.1002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.897812036339578

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beryllium acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0639

> <NAME>
Beryllium acetate

> <CAS>
543-81-7

> <SYNONYMS>
Beryllium acetate normal; Beryllium acetate, basic; Beryllium acetic acid; Beryllium di(acetate)

> <TYPES>
Organic Compound; Beryllium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0061

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1)C(C1=CC=C(OC)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

> <INCHI_KEY>
InChIKey=IAKOZHOLGAGEJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7313744393627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
344.013762845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.9340705153333335

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MASS>
345.648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.523840182616051

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
88.6325

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxychlor

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0061

> <NAME>
Methoxychlor

> <CAS>
72-43-5

> <SYNONYMS>
1, 1-Bis(p-methoxyphenyl)-2,2,2-trichloroethane; 1,1'-(2,2, 2-Trichloroethylidene)bis(4-methoxybenzene); 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene); 1,1'-(2,2,2-Trichloroethylidene)bis(4-methoxybenzene); 1,1,1-Trichloro-2, 2-bis(p-anisyl)ethane; 1,1,1-Trichloro-2, 2-bis(p-methoxyphenyl)ethane; 1,1,1-Trichloro-2, 2-di(4-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis(4-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis(p-anisyl)ethane; 1,1,1-Trichloro-2,2-bis(p-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-bis-(p-methoxyphenyl)ethane; 1,1,1-Trichloro-2,2-di(4-methoxyphenyl)ethane; 1,1-Bis(p-methoxyphenyl)-2,2,2-trichloroethane; 2, 2-Di(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2,2-t richloro-1,1-bis(4-methoxyphenyl)ethane; 2,2,2-Trichloro-1,1-bis(4-methoxyphenyl)ethane; 2,2-Bis (p-methoxyphenol)-1,1,1-trichloroethane; 2,2-Bis(4-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Bis(p-anisyl)-1, 1,1-trichloroethane; 2,2-Bis(p-anisyl)-1,1,1-trichloroethane; 2,2-Bis(p-methoxyphenyl)-1,1, 1-trichloroethane; 2,2-Bis(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Di(p-anisyl)-1,1,1-trichloroethane; 2,2-Di(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Di-(p-methoxyphenyl)-1,1,1-trichloroethane; 2,2-Di-p-anisyl-1,1,1-trichloroethane; 4,4-(2,2,2-Trichloroethylidene)dianisole; Bis(p-anisyl)-1,1,1-trichloroethane; Bis(p-methoxyphenyl)-1,1,1-trichloroethane; Di(p-methoxyphenyl) trichloromethyl methane; Di(p-methoxyphenyl)trichloromethyl methane; Dianisyl trichloroethane; Dianisyltrichlorethane; Dianisyltrichloroethane; Dimethox ydiphenyltrichloroethane; Dimethoxy-DDT; Dimethoxy-DT; Dimethoxydiphenyltrichloroethane; Maralate; Marlate; Maxie; Meocl; Methoxcide; Methoxo; Methoxy DDT; Methoxy-DDT; Metoksychlor; p, p'-methoxychlor; p,p'-(dimethoxydiphenyl)trichloroethane; p,p'-dimethoxydiphenyltrichl oroethane; p,p'-dimethoxydiphenyltrichloroethane; p,p'-DMDT; p,p'-methoxychlor; Pmethoxychlor; Prentox; Trichloroethane dianisyl

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Pollutant; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204572D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Be  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_ID>
T3D0651

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)O[Be]O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Be.2NO3/c;2*2-1(3)4/q+2;2*-1

> <INCHI_KEY>
InChIKey=RFVVBBUVWAIIBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.720206832485482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
132.987817877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
BeN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrooxy)beryllio nitrate

> <JCHEM_LOGP>
1.3384

> <JCHEM_MASS>
133.022

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2539340808601969

> <JCHEM_POLAR_SURFACE_AREA>
110.1

> <JCHEM_REFRACTIVITY>
18.517200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(nitrooxy)beryllio nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0651

> <NAME>
Beryllium nitrate

> <CAS>
13597-99-4

> <SYNONYMS>
Be(NO3)2; Beryllium dinitrate; Beryllium nitric acid

> <TYPES>
Inorganic Compound; Beryllium Compound; Nitrite; Nitrate; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 20 24  0  0  0  0            999 V2000
    0.1714    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0062

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C=C3C(=CC2=C1)C1=CC=CC2=CC=CC3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H

> <INCHI_KEY>
InChIKey=HAXBIWFMXWRORI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.585483492650447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MASS>
252.3093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo[k]fluoranthene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0062

> <NAME>
Benzo[k]fluoranthene

> <CAS>
207-08-9

> <SYNONYMS>
11,12-Benzo(k)fluoranthene; 11,12-Benzofluoranthene; 2,3,1',8'-Binaphthylene; 8,9-Benzfluoranthene; 8,9-Benzofluoranthene; Benzo(k)fluoranthene; Dibenzo[b,JK]fluorene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08261423162D          

 43 46  0  0  0  0            999 V2000
   -3.7995   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.9056    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.2992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5981    3.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  CHG  3  35  -1  40  -1  43   2
M  END
> <DATABASE_ID>
T3D0664

> <DATABASE_NAME>
t3db

> <SMILES>
[Co++].CCC1=C2NC(\C=C3/[N-]\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5CCC(O)=O)/C(CCC([O-])=O)=C4C)C(C)=C3CC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
InChIKey=GAOAFKCXYKOYCK-RGGAHWMASA-L

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
66.54492467906783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
623.206855854

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H36CoN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-cobalt(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
7.291282615229872

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
623.6072

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.995074053562457

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5308297471967887

> <JCHEM_PKA_STRONGEST_BASIC>
4.949437844306657

> <JCHEM_POLAR_SURFACE_AREA>
131.89

> <JCHEM_REFRACTIVITY>
175.1708

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-cobalt(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0664

> <NAME>
Cobalt(II) mesoporphyrin

> <CAS>
21158-51-0

> <SYNONYMS>
Cobalt mesoporphyrin; Cobalti protoporphyrin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 19 23  0  0  0  0            999 V2000
   -0.9037    2.0726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.3620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    1.1590    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -0.4468    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.4167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.6152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0063

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1C2(Cl)C3C4CC5C3C(Cl)(C2(Cl)Cl)C1(Cl)C5C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2

> <INCHI_KEY>
InChIKey=IZHZFAQWVKBTSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.130139678006888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.87063112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,2,3,10,11-hexachloropentacyclo[5.4.1.0³,¹⁰.0⁴,¹².0⁵,⁹]dodecan-8-one

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.320270692666666

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
380.909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.214847626101534

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5220570918587395

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
75.56099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endrin ketone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0063

> <NAME>
Endrin ketone

> <CAS>
53494-70-5

> <SYNONYMS>
delta-Keto 153; delta-Ketoendrin

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ketone; Synthetic Compound

$$$$

  Mrv0541 02241204572D          

 11 12  0  0  0  0            999 V2000
    2.5330    0.1698    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0671

> <DATABASE_NAME>
t3db

> <SMILES>
[Co](C1C=CC=C1)C1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;

> <INCHI_KEY>
InChIKey=PXFGMRZPRDJDEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.063996383512773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
189.011450514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10Co

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(cyclopenta-2,4-dien-1-yl)cobalt

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.5712000000000002

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
189.1196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.968189059430653

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.208794338107658

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.97180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobaltocene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0671

> <NAME>
Cobaltocene

> <CAS>
1277-43-6

> <SYNONYMS>
Bis(cyclopentadienyl)cobalt; bis(eta-2,4-cyclopentadien-1-yl)-Cobalt; bis(eta-cyclopentadienyl)-Cobalt; bis(eta5-2,4-cyclopentadien-1-yl)-Cobalt; bis-(eta-Cyclopentadienyl) cobalt; di-pi-cyclopentadienyl-Cobalt; Dicyclopentadienylcobalt; [CO(eta(5)-C5H5)2]

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09231415482D          

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  2 61  1  0  0  0  0
 61 62  1  0  0  0  0
  8 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 42 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 42 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  2  0  0  0  0
 42 75  1  0  0  0  0
 75 76  1  0  0  0  0
  2 76  1  0  0  0  0
 76 77  1  1  0  0  0
 76 78  1  0  0  0  0
 78 79  1  1  0  0  0
 78 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 78 84  1  0  0  0  0
 74 84  1  0  0  0  0
 84 85  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
 71 90  1  0  0  0  0
 90 91  1  1  0  0  0
 90 92  1  6  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  2  0  0  0  0
 90 96  1  0  0  0  0
 69 96  1  0  0  0  0
 96 97  1  1  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
 99101  2  0  0  0  0
 67102  1  0  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
102105  1  0  0  0  0
 65105  1  0  0  0  0
105106  1  1  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  2  0  0  0  0
M  CHG  6  20  -1  33   1  42  -3  66   1  70   1  75   1
M  END
> <DATABASE_ID>
T3D0672

> <DATABASE_NAME>
t3db

> <SMILES>
[C@H]1(C[Co-3]2345[N+]6=C7C(C)=C8N2[C@]([H])([C@H](CC(=O)N)[C@]8(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@H](N8C=[N+]3C3=CC(C)=C(C)C=C83)[C@@H]2O)C)[C@@]2(C)[C@@](CC(=O)N)([C@H](CCC(=O)N)C(C(C)=C3[N+]4=C(C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)=[N+]52)C)O[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1

> <INCHI_KEY>
InChIKey=ZIHHMGTYZOSFRC-OUCXYWSSSA-L

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
209

> <JCHEM_AVERAGE_POLARIZABILITY>
156.48139799805864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
1578.65834557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C72H100CoN18O17P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2λ⁵,9,19,26,43λ⁵,44λ⁵,45λ⁵-heptaaza-15λ⁵-phospha-1-cobaltadodecacyclo[27.14.1.1¹,³⁴.1²,⁹.1¹⁰,¹³.0¹,²⁶.0³,⁸.0²³,²⁷.0²⁵,⁴².0³²,⁴⁴.0³⁹,⁴³.0³⁷,⁴⁵]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate

> <JCHEM_LOGP>
-15.5512747603825

> <JCHEM_MASS>
1579.5818

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.22814112171729

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8163760012350045

> <JCHEM_PKA_STRONGEST_BASIC>
4.9885972626772705

> <JCHEM_POLAR_SURFACE_AREA>
536.3099999999998

> <JCHEM_REFRACTIVITY>
397.8517

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2λ⁵,9,19,26,43λ⁵,44λ⁵,45λ⁵-heptaaza-15λ⁵-phospha-1-cobaltadodecacyclo[27.14.1.1¹,³⁴.1²,⁹.1¹⁰,¹³.0¹,²⁶.0³,⁸.0²³,²⁷.0²⁵,⁴².0³²,⁴⁴.0³⁹,⁴³.0³⁷,⁴⁵]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0672

> <NAME>
Adenosylcobalamin

> <CAS>
13870-90-1

> <SYNONYMS>
(5'-Deoxy-5'-adenosyl)cobamide coenzyme; 5'-Deoxy-5'-adenosyl vitamin B12; 5'-Deoxy-5'-adenosylcobalamin; Adenosylcobalamin 5'-phosphate; Calomide; Cobalamin coenzyme; Cobamamide; Cobamamide 5'-phosphate; Cobamide coenzyme; Coenzyme B12; Deoxyadenosylcobalamin; Dibencozide; Funacomide; Vitamin B12 coenzyme; Vitamin B12 coenzymes

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Organometallic; Pollutant; Food Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 02241204092D          

 22 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   -0.1350   -2.5855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6751   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -4.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -6.1714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9452   -7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -3.8327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5654   -5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -3.5209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8355   -4.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  6   1   2   2   2   3  -1  13  -1  17  -1  21  -1
M  END
> <DATABASE_ID>
T3D0674

> <DATABASE_NAME>
t3db

> <SMILES>
[Co++].[Co++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.2Co/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+2/p-4

> <INCHI_KEY>
InChIKey=TWAWHTJKASJPEK-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.744296707249198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.925765758

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12Co2N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(λ²-cobalt(2+) ion) 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-5.221794972590961

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
406.0773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3561392481671968

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4861849707397683

> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728613

> <JCHEM_POLAR_SURFACE_AREA>
167

> <JCHEM_REFRACTIVITY>
105.694

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(λ²-cobalt(2+) ion) ion(4-) edta

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0674

> <NAME>
Dicobalt edetate

> <CAS>
36499-65-7

> <SYNONYMS>
Cobalt ((ethylenedinitrilo)tetraacetato)cobaltate(II); Cobalt (2)-edathamil; Cobalt(2+)((ethylenedinitrilo)tetraacetato)cobaltate(2(-)); Cobalt(2+)((ethylenedinitrilo)tetraacetato)cobaltate(2-); Cobaltous EDTA; Dicobalt edetic acid; Dicobalt EDTA; EDTA cobalt salt; EDTA, disodium cobaltous salt; Kelocyanor

> <TYPES>
Organic Compound; Amine; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09101416092D          

102107  0  0  1  0            999 V2000
    7.8039    7.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    7.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843   -2.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -3.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -4.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9996    0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1512    6.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507    6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1650   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509    3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8332    4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5775    7.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    6.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.4561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2045   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -1.1037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4236   -0.2761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6723   -3.8925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2554   -1.9997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5968   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248    5.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    3.9174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4472    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6841    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    3.4187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5119    3.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8419   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3688    4.2418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2467   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -1.1871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3420   -1.9281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8554   -3.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7131   -2.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6275    1.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -5.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 53100  1  1  0  0  0
 56101  1  1  0  0  0
 57102  1  1  0  0  0
M  CHG  6  75   1  77  -1  78  -1  79  -1  80  -1  91   3
M  END
> <DATABASE_ID>
T3D0677

> <DATABASE_NAME>
t3db

> <SMILES>
O.[Co+3].[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([H])([C@]1([H])CC([O-])=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
InChIKey=YOZNUFWCRFCGIH-WZHZPDAFSA-K

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
132.9888143626884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1345.567070949

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C62H89CoN13O15P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-3-(carboximidatomethyl)-14,19-bis(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium hydrate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.1086597925282549

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
1346.3551

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
4.944610527293002

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8091777127095998

> <JCHEM_POLAR_SURFACE_AREA>
482.6200000000001

> <JCHEM_REFRACTIVITY>
441.38789999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion 1-[(2S,3R,4S,5R)-3-hydroxy-4-({hydroxy[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris(2-carboximidatoethyl)-3-(carboximidatomethyl)-14,19-bis(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxyphosphoryl}oxy)-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1λ⁵,3-benzodiazol-1-ylium hydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0677

> <NAME>
Hydroxocobalamin

> <CAS>
13422-51-0

> <SYNONYMS>
Alpha-Redisol; Cyanokit; Hydrocobamine; Hydroxomin; Hydroxycobalamin; OH-Cbl; Vitamin B-12b

> <TYPES>
Organic Compound; Amine; Cobalt Compound; Ether; Amide; Pollutant; Drug; Anti-Anemic Agent; Hematinic; Nutritional Supplement; Vitamin B Complex; Food Toxin; Metabolite; Natural Compound; Nutritional Support

$$$$

  Mrv0541 09231415492D          

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   -5.3201    4.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    0.3144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5360    1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1290    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8305    1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5986    1.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7073    2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -0.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3614   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6365   -1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450   -1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7068   -2.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9916   -1.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8263   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -3.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -3.2504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3855   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -5.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -5.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -6.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 41  1  0  0  0  0
 34 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 42 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 42 58  1  0  0  0  0
 58 59  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 61 67  1  0  0  0  0
 57 67  1  0  0  0  0
 67 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 54 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  6  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  2  0  0  0  0
 73 79  1  0  0  0  0
 52 79  1  0  0  0  0
 79 80  1  1  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  2  0  0  0  0
 50 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 85 88  1  0  0  0  0
 48 88  1  0  0  0  0
 88 89  1  1  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 91 93  2  0  0  0  0
M  CHG  6  20  -1  33   1  42  -3  49   1  53   1  58   1
M  END
> <DATABASE_ID>
T3D0679

> <DATABASE_NAME>
t3db

> <SMILES>
C1(CC[C@@]2([C@@H](CC(N)=O)[C@@]3([C@@]4([N+]5=C([C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2N3[Co-3]568([N+]2=CN([C@H]3O[C@@H]([C@@H](OP(O[C@@H](CN1)C)([O-])=O)[C@H]3O)CO)C1=CC(C)=C(C=C21)C)C)[C@H]([C@@]4(CC(N)=O)C)CCC(N)=O)C)[H])C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

> <INCHI_KEY>
InChIKey=JEWJRMKHSMTXPP-WZHZPDAFSA-L

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
135.87237629586508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
1343.587806391

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C63H91CoN13O14P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-1,5,6,17,23,28,31,31,36,38,41,42-dodecamethyl-15,20-dioxo-11,14,16-trioxa-2λ⁵,9,19,26,43λ⁵,44λ⁵,45λ⁵-heptaaza-15λ⁵-phospha-1-cobaltadodecacyclo[27.14.1.1¹,³⁴.1²,⁹.1¹⁰,¹³.0¹,²⁶.0³,⁸.0²³,²⁷.0²⁵,⁴².0³²,⁴⁴.0³⁹,⁴³.0³⁷,⁴⁵]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate

> <JCHEM_LOGP>
-13.88479676588698

> <JCHEM_MASS>
1344.3823

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.579386323469642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8190893728359194

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4426613958262743

> <JCHEM_POLAR_SURFACE_AREA>
416.9999999999999

> <JCHEM_REFRACTIVITY>
342.7936000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-1,5,6,17,23,28,31,31,36,38,41,42-dodecamethyl-15,20-dioxo-11,14,16-trioxa-2λ⁵,9,19,26,43λ⁵,44λ⁵,45λ⁵-heptaaza-15λ⁵-phospha-1-cobaltadodecacyclo[27.14.1.1¹,³⁴.1²,⁹.1¹⁰,¹³.0¹,²⁶.0³,⁸.0²³,²⁷.0²⁵,⁴².0³²,⁴⁴.0³⁹,⁴³.0³⁷,⁴⁵]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1,1-triuid-15-olate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0679

> <NAME>
Methylcobalamin

> <CAS>
13422-55-4

> <SYNONYMS>
Algobaz; Co-Methylcobalamin; Hitocobamin M; MeCbl; Mecobalamin; Methycobal; Methyl cobalamine; Methyl vitamin B12; Methyl-5,6-dimethylbenzimidazolylcobalamin; Methyl-B12; Methylcob(III)alamin; Methylcobaz

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Organometallic; Pollutant; Food Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 02241204572D          

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0680

> <DATABASE_NAME>
t3db

> <SMILES>
[Co].O=C1C=CC=C\C1=C\NCCN\C=C1\C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O2.Co/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,17-18H,9-10H2;/b13-11-,14-12-;

> <INCHI_KEY>
InChIKey=FIONSUNUNBIGCA-MJBGKLQRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.361924916484263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.05437796

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16CoN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)ethyl]amino}methylidene)cyclohexa-2,4-dien-1-one cobalt

> <JCHEM_LOGP>
1.3892565740000005

> <JCHEM_MASS>
327.2436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.781708387075765

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
84.52099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
salen ligand cobalt

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0680

> <NAME>
Salcomine

> <CAS>
14167-18-1

> <SYNONYMS>
(N,N'-ethylenebis(salicylaldehyde iminato))cobalt(II); (N,N'-ethylenebis(salicylideniminato))cobalt; Bis(salicylaldehyde)ethylenedIImine cobalt(II); Co(SALEN)2; Ethylenebis(salicylimine) cobalt(II) salt; N, N'-ethylenebis(salicylideniminato)cobalt(II); N,N'-bis(salicylidene)ethylenediaminocobalt(II); N,N'-bis(salicylidene)ethylenedIIminocobalt(II); N,N'-disalicylidene-ethylenediamine cobalt(II) salt; N,N'-ethylenebis(salicylideneiminato)-Cobalt; N,N'-ethylenebis(salicylideneiminato)cobalt; N,N'-ethylenebis(salicylideniminato)cobalt(II); N,N-bis(salicylidene)ethylenedIIminocobalt(II); Salcomin; Salcomine powder; Salicylaldehyde ethylenedIImine cobalt; {[N,N'-ethylenebis(salicylaldehyde} iminato)\]cobalt(II); {[N,} N'-ethylenebis(salicylideniminato)\]cobalt

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Cobalt Compound; Ketone; Amide; Ester; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08261423172D          

 16  9  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0072    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.0072    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -2.0072    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6572    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  CHG  4  13  -1  14  -1  15  -1  16   3
M  END
> <DATABASE_ID>
T3D0682

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].[Cl-].[Cl-].[Co+3].NCCN.NCCN.NCCN

> <INCHI_IDENTIFIER>
InChI=1S/3C2H8N2.3ClH.Co/c3*3-1-2-4;;;;/h3*1-4H2;3*1H;/q;;;;;;+3/p-3

> <INCHI_KEY>
InChIKey=NFUAZJFARNNNFB-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
7.0816726643279795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.046003113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H24Cl3CoN6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cobalt(3+) ion tris(ethane-1,2-diamine) trichloride

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.4224426739999998

> <ALOGPS_LOGS>
0.97

> <JCHEM_MASS>
345.587

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.686189055248613

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
17.8686

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobalt(3+) ion tris(ethylenediamine) trichloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0682

> <NAME>
Tris(ethylenediamine)cobalt(III) chloride

> <CAS>
207802-43-5

> <SYNONYMS>
Tris(ethylenediamine)cobalt trichloride; Tris(ethylenediamine)cobalt(3+) chloride; Tris(ethylenediamine)cobalt(3+) Trichloride

> <TYPES>
Organic Compound; Amine; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204572D          

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0683

> <DATABASE_NAME>
t3db

> <SMILES>
[Ni].C1C\C=C/CC\C=C/1.C1C\C=C/CC\C=C/1

> <INCHI_IDENTIFIER>
InChI=1S/2C8H12.Ni/c2*1-2-4-6-8-7-5-3-1;/h2*1-2,7-8H,3-6H2;/b2*2-1-,8-7-;

> <INCHI_KEY>
InChIKey=JRTIUDXYIUKIIE-KZUMESAESA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.268067668370971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.12314869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24Ni

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1Z,5Z)-cycloocta-1,5-diene) nickel

> <JCHEM_LOGP>
2.8327060066666667

> <JCHEM_MASS>
275.0552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.0412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(1,5-cyclooctadiene, (Z,Z)-) nickel

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0683

> <NAME>
Bis(cyclooctadiene)nickel(0)

> <CAS>
1295-35-8

> <SYNONYMS>
bis(1,5-cyclooctadiene)-Nickel; Bis(1,5-cyclooctadiene)nickel; Bis(cyclooctadiene)nickel; Bis-1,5-cyclooctadienylnickel; Di(1,5-cyclooctadiene)nickel; Dicyclooctadiene nickel; Nickel dicyclooctadiene

> <TYPES>
Organic Compound; Nickel Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414432D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
T3D0066

> <DATABASE_NAME>
t3db

> <SMILES>
C

> <INCHI_IDENTIFIER>
InChI=1S/CH4/h1H4

> <INCHI_KEY>
InChIKey=VNWKTOKETHGBQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5910020514760492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
16.031300128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methane

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
1.0809229439999999

> <ALOGPS_LOGS>
1.08

> <JCHEM_MASS>
16.0425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.3468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
0.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0066

> <NAME>
Methane

> <CAS>
74-82-8

> <SYNONYMS>
Biogas; Carbane; CH4; Marsh gas; Methyl hydride; Tetrahydridocarbon

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Fuel; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204572D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0699

> <DATABASE_NAME>
t3db

> <SMILES>
NS(=O)(=O)O[Ni]OS(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2H3NO3S.Ni/c2*1-5(2,3)4;/h2*(H3,1,2,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=KERTUBUCQCSNJU-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.505424897619665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.886425172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
H4N2NiO6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sulfamoyloxy)nickelio sulfamate

> <JCHEM_LOGP>
-2.2794

> <JCHEM_MASS>
250.865

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.268108949370838

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.653884467837143

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6348019210699976

> <JCHEM_POLAR_SURFACE_AREA>
138.78

> <JCHEM_REFRACTIVITY>
28.183600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(sulfamoyloxy)nickelio sulfamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0699

> <NAME>
Nickel sulfamate

> <CAS>
13770-89-3

> <SYNONYMS>
Nickel (II) sulfamate; Nickel bis(sulphamidate); Nickel sulfamic acid; Nickel sulfaminate; Nickel sulphamate; Nickel sulphamic acid; Nickel(2+) disulfamate; Nickel(2+) sulfamate; Nickel(II) sulfamate

> <TYPES>
Inorganic Compound; Nickel Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204572D          

 16 15  0  0  0  0            999 V2000
   -0.7145    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9039    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0704

> <DATABASE_NAME>
t3db

> <SMILES>
O[Cr](=O)(=O)O[Fe](O[Cr](O)(=O)=O)O[Cr](O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/3Cr.Fe.3H2O.9O/h;;;;3*1H2;;;;;;;;;/q3*+1;;;;;;;;;;;;;/p-3

> <INCHI_KEY>
InChIKey=OFWAYCCPTKFNBP-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.56185467310766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
406.718928405

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Cr3FeH3O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(hydroxydioxochromio)oxy]-1,1,5,5-tetraoxo-2,4-dioxa-3-ferra-1,5-dichromapentane-1,5-diol

> <JCHEM_LOGP>
-4.753399999999999

> <JCHEM_MASS>
406.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.671463214881038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.194116799358463

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999995

> <JCHEM_REFRACTIVITY>
20.4018

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(hydroxydioxochromio)oxy]-1,1,5,5-tetraoxo-2,4-dioxa-3-ferra-1,5-dichromapentane-1,5-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0704

> <NAME>
Iron(III) chromate

> <CAS>
10294-52-7

> <SYNONYMS>
Diiron tris(chromate; Ferric chromate; Ferric chromate basic; Ferric chromate(VI); Ferric(III) chromate; Iron(III) chromic acid

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414352D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0006

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

> <INCHI_KEY>
InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.891672212088665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
78.046950192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.973245816

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
78.1118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0006

> <NAME>
Benzene

> <CAS>
71-43-2

> <SYNONYMS>
Annulene; Aromatic alkane; Benzeen; Benzen; Benzin; Benzine; Benzinum; Benzol; Benzol 90; Benzole; Benzolene; Benzolo; Benzolum; Bicarburet of hydrogen; BNZ; Carbon oil; Coal naphtha; Cyclohexatriene; Fenzen; Mineral naphtha; Motor benzol; Phene; Phenyl hydride; Polystream; Pyrobenzol; Pyrobenzole; RNG

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Solvent; Gasoline Additive/Component; Pesticide; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 11271416292D          

 21 20  0  0  0  0            999 V2000
   -1.6164    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -2.3240    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.0865    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0708

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=NC=C1.C1=CC=NC=C1.O[Cr](=O)(=O)O[Cr](O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5N.2Cr.2H2O.5O/c2*1-2-4-6-5-3-1;;;;;;;;;/h2*1-5H;;;2*1H2;;;;;/q;;2*+1;;;;;;;/p-2

> <INCHI_KEY>
InChIKey=RCBVKBFIWMOMHF-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
11.593059380928034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
375.945474556

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12Cr2N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(hydroxydioxochromio)oxy]chromiumoylol; bis(pyridine)

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-3.7067999999999994

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
376.2037

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6989700043360187

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010299956639813

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
12.251

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichromic acid; bis(pyridine)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0708

> <NAME>
Pyridinium dichromate

> <CAS>
20039-37-6

> <SYNONYMS>
Cornforth reagent; PDC; Pyridinium dichromic acid

> <TYPES>
Inorganic Compound; Chromium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 19 23  0  0  0  0            999 V2000
    0.4558   -0.2496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    0.9321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.7269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.5958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4350   -1.5090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0577   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -1.4221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0069

> <DATABASE_NAME>
t3db

> <SMILES>
ClC12C3C4CC(C=O)C5C4C(Cl)(C13Cl)C(Cl)(Cl)C25Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2

> <INCHI_KEY>
InChIKey=HCTWZIFNBBCVGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.4230891683084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.87063112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6,6,7-hexachloropentacyclo[6.3.0.0²,⁴.0³,⁷.0⁵,⁹]undecane-10-carbaldehyde

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
3.6422279489999996

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MASS>
380.909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.809263279399485

> <JCHEM_PKA_STRONGEST_BASIC>
-7.028720513171525

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
75.57209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,6,7-hexachloropentacyclo[6.3.0.0²,⁴.0³,⁷.0⁵,⁹]undecane-10-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0069

> <NAME>
Endrin aldehyde

> <CAS>
7421-93-4

> <SYNONYMS>
1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde

> <TYPES>
Organic Compound; Organochloride; Pesticide; Aldehyde; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 20 24  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0070

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=C3C2=C2C=CC=CC2=CC3=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H

> <INCHI_KEY>
InChIKey=OQDXASJSCOTNQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.304153583765313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MASS>
252.3093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0070

> <NAME>
Benzofluoranthene

> <CAS>
56832-73-6

> <SYNONYMS>
1,2-benzfluoranthene; 1,2-Benzfluoranthrene; 1,2-Benzofluoranthene; Benz(a)aceanthrylene; Benzo(a)fluoranthene; Dibenzo(c,LM)fluorene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09061400462D          

 27 24  0  0  0  0            999 V2000
   -1.9236    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1991    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7715   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6019    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
T3D0729

> <DATABASE_NAME>
t3db

> <SMILES>
[Zn++].OCC(O)C(O)C(O)C(O)C([O-])=O.OCC(O)C(O)C(O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=WHMDKBIGKVEYHS-UHFFFAOYNA-L

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.54901206868636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
454.03010199

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O14Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
455.704

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0729

> <NAME>
Zinc(II) gluconate

> <CAS>
4468-02-04

> <SYNONYMS>
Bis(D-gluconato-O1,O2)zinc; Gluconic acid zinc salt; Zinc di(D-gluconate); Zinc(2+) gluconate; Zinc(II) Gluconate Hydrate; Zinc(II) gluconic acid

> <TYPES>
Organic Compound; Zinc Compound; Organometallic; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417002D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0071

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.974244489174938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
92.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
toluene

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.486667205333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
92.1384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.099200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0071

> <NAME>
Toluene

> <CAS>
108-88-3

> <SYNONYMS>
Methyl-Benzene; Methylbenzene; Methylbenzol; Monomethyl benzene; Phenyl-Methane; Phenylmethane; Toluol

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Solvent; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204582D          

 17 18  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  4   1  -1   2   1  16   1  17  -1
M  END
> <DATABASE_ID>
T3D0740

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+]1=CC=CC=C1S[Zn]SC1=CC=CC=[N+]1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2

> <INCHI_KEY>
InChIKey=OTPSWLRZXRHDNX-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.815813889179296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
315.931865468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O2S2Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]zinc

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.7343999999999999

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
317.722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4993682297133225

> <JCHEM_POLAR_SURFACE_AREA>
50.92

> <JCHEM_REFRACTIVITY>
63.96900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]zinc

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0740

> <NAME>
Zinc pyrithione

> <CAS>
13463-41-7

> <SYNONYMS>
(T-4)-Bis(1-hydroxy-2(1H)-pyridinethionato-O,S)zinc; 2(1H)-Pyridinethione, 1-hydroxy-, zinc complex; 2-Mercaptopyridine 1-oxide zinc salt; 2-Mercaptopyridine-1-oxide, zinc salt; 2-Pyridinethiol-1-oxide, zinc salt; Biocut ZP; Bis(1-hydroxy-2(1H)-pyridinethionato)zinc; Bis(1-hydroxy-2-(1H)-pyridinethionato)zinc; Bis(2-pyridinethiol-1-oxide)zinc; Bis(2-pyridylthio)zinc 1,1'-dioxide; Breck one dandruff shampoo; Danex; Evafine P 50; Finecide ZPT; Head and shoulders; Hokucide ZPT; Niccanon SKT; Omadine zinc; Pyrithion-zink; Pyrithione zinc; Sebulon shampoo; Tomicide Z 50; Top brass; Vancide p; Vancide ZP; Wella crisan; Zinc - pyrion; Zinc 1-hydroxy-2-pyridinethione; Zinc 1-hydroxypyridine-2-thione; Zinc 2-mercaptopyridine N-oxide; Zinc 2-pyridinethiol 1-oxide; Zinc 2-pyridinethiol-1-oxide; Zinc bis(2-pyridylthio)-N-oxide; Zinc omadine; Zinc PT; Zinc pyrethion; Zinc pyridine-2-thiol 1-oxide; Zinc pyridine-2-thiol-1-oxide; Zinc pyridinethione; Zincon dandruff shampoo; ZNPT; ZPT

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Zinc Compound; Organometallic; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400462D          

 41 38  0  0  0  0            999 V2000
   -7.0767   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    0.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   -0.9821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7376    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1665    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8810   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5955    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7389   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4533    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1678   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5967   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3112    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0257   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7402    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4546   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1691    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8836   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5980    0.1954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6321    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
M  CHG  3  21  -1  40  -1  41   2
M  END
> <DATABASE_ID>
T3D0743

> <DATABASE_NAME>
t3db

> <SMILES>
[Zn++].CCCCCCCCCCCCCCCCCC[O-].CCCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2.C18H37O.Zn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-18H2,1H3,(H,20,21);2-18H2,1H3;/q;-1;+2/p-1

> <INCHI_KEY>
InChIKey=DRTRXJNQNGOVCT-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31994559840371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
630.492942812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H74O3Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion nonadecanoate octadecan-1-olate

> <ALOGPS_LOGP>
10.99

> <JCHEM_LOGP>
7.590288772666668

> <ALOGPS_LOGS>
-8.12

> <JCHEM_MASS>
632.391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
101.7237

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion nonadecanoate octadecan-1-olate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0743

> <NAME>
Zinc stearate

> <CAS>
557-05-1

> <SYNONYMS>
Afco-chem ZNS; Antidust 2; Caswell No. 926; COAD; Dermarone; Dibasic zinc stearate; Hallcote ZS 5050; Hydense; Hytech; Mathe; Metallac; Metasap 576; Octadecanoic acid zinc salt, zinc octadecanoate; Octadecanoic acid, zinc salt; Octadecanoic acid, zinc salt (2:1); Octadecanoic acid, zinc salt, basic; Petrac Zn-41; Stavinor ZN-e; Stearic acid zinc salt; Stearic acid, zinc salt; Synpro 8; Synpro stearate; Talculin z; Unichem ZS; Witco zinc stearate usp; Zinc dioctadecanoate; Zinc distearate; Zinc distearate, pure; Zinc octadecanoate; Zinc stearic acid; ZN stearate

> <TYPES>
Inorganic Compound; Organic Compound; Zinc Compound; Food Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414482D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0072

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

> <INCHI_KEY>
InChIKey=QQZOPKMRPOGIEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.260924452597173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-2-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.6959529853333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
100.1589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643570107729342

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270862577082193

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.023699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0072

> <NAME>
2-Oxohexane

> <CAS>
591-78-6

> <SYNONYMS>
2-Hexanone; 2-Hexanone Methyl N-butyl ketone; Butyl methyl ketone; Hexan-2-one; Methyl butyl ketone; Methyl N-butyl ketone; MNBK; N-Butyl methyl ketone; Propylacetone

> <TYPES>
Organic Compound; Solvent; Ketone; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204582D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0748

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Zn]CC

> <INCHI_IDENTIFIER>
InChI=1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;

> <INCHI_KEY>
InChIKey=HQWPLXHWEZZGKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.496548347922863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
122.007396898

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethylzinc

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.1116000000000001

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MASS>
123.531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylzinc

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0748

> <NAME>
Diethylzinc

> <CAS>
557-20-0

> <SYNONYMS>
(C2H5)2Zn; DEZ; Diethyl zinc; Diethylzinc solution; Diethylzink; Zinc diethyl; Zinc ethide; Zinc ethyl; Zincdiethyl; ZnEt2

> <TYPES>
Organic Compound; Zinc Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204582D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0749

> <DATABASE_NAME>
t3db

> <SMILES>
C[Zn]C

> <INCHI_IDENTIFIER>
InChI=1S/2CH3.Zn/h2*1H3;

> <INCHI_KEY>
InChIKey=AXAZMDOAUQTMOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.877273393001028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
93.97609677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylzinc

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.6416000000000002

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
95.478

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
11.0982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylzinc

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0749

> <NAME>
Dimethylzinc

> <CAS>
544-97-8

> <SYNONYMS>
(CH3)2Zn; Dimethyl zinc; Methylzinc; Qmbaxch; Zinc methyl; ZnMe2

> <TYPES>
Organic Compound; Zinc Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0756

> <DATABASE_NAME>
t3db

> <SMILES>
ClC#N

> <INCHI_IDENTIFIER>
InChI=1S/CClN/c2-1-3

> <INCHI_KEY>
InChIKey=QPJDMGCKMHUXFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.224708153676101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
60.971926712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CClN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic chloride

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.5255681866666666

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
61.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
12.791900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0756

> <NAME>
Cyanogen chloride

> <CAS>
506-77-4

> <SYNONYMS>
Carbonitridic chloride; Chlorcyan; Chlorine cyanide; Chlorocyan; Chlorocyanide; Chlorocyanogen; Chloroformonitrle; CNCl; Cyanic chloride; Cyanochloride; NCCl

> <TYPES>
Inorganic Compound; Organic Compound; Organochloride; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08301402142D          

 18 20  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0073

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=C(O2)C=C(Cl)C(Cl)=C3)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

> <INCHI_KEY>
InChIKey=HGUFODBRKLSHSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
28.718087695650215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,7,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4885740699203214

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0073

> <NAME>
2,3,7,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
1746-01-6

> <SYNONYMS>
2,3,6,7-Tetrachlorodibenzo-p-dioxin; 2,3,7,8-:tetrachlorodibenzo-p-dioxin; 2,3,7,8-Tetra polychlorinated dibenzo-p-dioxin; 2,3,7,8-Tetrachloro(b,e)dibenzodioxin; 2,3,7,8-Tetrachloro(b,f)dibenzodioxin; 2,3,7,8-Tetrachlorodibenzo(b,e)(1,4)dioxan; 2,3,7,8-Tetrachlorodibenzo(b,e)(1,4)dioxin; 2,3,7,8-Tetrachlorodibenzo-1,4-Dioxin; 2,3,7,8-Tetrachlorodibenzo-P-dioxin; 2,3,7,8-tetrachlorodibenzodioxin; 2,3,7,8-tetrachlorodibenzodioxine; 2,3,7,8-Tetrachlorodibenzo[b,e][1,4]dioxin; 2,3,7,8-Tetrachlorooxanthrene; Dibenzo-dioxin, 2,3,7,8-tetrachlorinated; Tetrachlorodibenzo-1,4-dioxin; Tetrachlorodibenzo-p-dioxin; Tetrachlorodibenzodioxin; Tetradioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

  6  5  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0769

> <DATABASE_NAME>
t3db

> <SMILES>
C[Si](C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NSi/c1-6(2,3)4-5/h1-3H3

> <INCHI_KEY>
InChIKey=LEIMLDGFXIOXMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.450209336233346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
99.050425826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NSi

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethylsilanecarbonitrile

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.9190999999999998

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
99.2065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
23.3029

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylsilyl cyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0769

> <NAME>
Trimethylsilyl cyanide

> <CAS>
7677-24-9

> <SYNONYMS>
Cyanotrimethylsilane; TMSCN; Trimethyl silyl nitrile; Trimethyl-silanecarbonitrile; Trimethylsilylcarbonitrile; Trimethylsilylnitrile

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051413522D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0770

> <DATABASE_NAME>
t3db

> <SMILES>
CCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.303748066190357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
46.041864814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1617691140000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MASS>
46.0684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.47061524791562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.155552890561707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.0099

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl alcohol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0770

> <NAME>
Ethanol

> <CAS>
64-17-5

> <SYNONYMS>
1-Hydroxyethane; Absolute alcohol; Absolute ethanol; Absolute ethyl alcohol; Aethanol; Aethylalkohol; Alcare Hand Degermer; Alcohol; Algrain; Alkohol; Alkoholu etylowego; Anhydrol; Anhydrous alcohol; C2H5OH; Cologne spirit; Cologne spirits; Dehydrated alcohol; Dehydrated ethanol; Denatured alcohol; Denatured ethanol; Diluted Alcohol; Distilled spirits; Etanol; Ethanol 200 proof; Ethanol solution; Ethicap; Ethyl alc; Ethyl alcohol; Ethyl alcohol anhydrous; Ethyl hydrate; Ethyl hydroxide; EtOH; Fermentation alcohol; Grain alcohol; Hinetoless; Hydroxyethane; Infinity Pure; Jaysol; Jaysol S; Lux; Methylcarbinol; Molasses alcohol; Potato alcohol; Punctilious ethyl alcohol; Pyro; Silent spirit; Spirit; Spirits of wine; Spiritus vini; Spirt; Synasol; Tecsol; Tecsol C; Thanol; Undenatured Ethanol; [CH2Me(OH)]; [OEtH]

> <TYPES>
Organic Compound; Solvent; Disinfectant; Drug; Anti-Infective Agent, Local; Central Nervous System Depressant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051414362D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0771

> <DATABASE_NAME>
t3db

> <SMILES>
CO

> <INCHI_IDENTIFIER>
InChI=1S/CH4O/c1-2/h2H,1H3

> <INCHI_KEY>
InChIKey=OKKJLVBELUTLKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.3823377787776097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
32.02621475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanol

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-0.5185770686666668

> <ALOGPS_LOGS>
1.21

> <JCHEM_MASS>
32.0419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.775593215075904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.459555527725798

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
8.2613

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0771

> <NAME>
Methanol

> <CAS>
67-56-1

> <SYNONYMS>
Carbinol; CH3OH; Colonial spirit; Columbian spirit; Columbian spirits; Hydroxymethane; Methyl alcohol; Methyl hydroxide; Methylol; Monohydroxymethane; Pyro alcohol; Pyroxylic spirit; Spirit of wood; Wood alcohol; Wood naphtha; Wood spirit

> <TYPES>
Organic Compound; Solvent; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 09051414482D          

  6  5  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0778

> <DATABASE_NAME>
t3db

> <SMILES>
C=CCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

> <INCHI_KEY>
InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.406313618140887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
99.014269855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-isothiocyanatoprop-1-ene

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.8008998773333331

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
99.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8517148435124207

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
30.491799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl isothiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0778

> <NAME>
Allyl isothiocyanate

> <CAS>
57-06-7

> <SYNONYMS>
2-Propenyl isothiocyanate; 3-Iso-Thiocyanatoprop-1-ene; 3-Isothiocyanato-1-propene; 3-Isothiocyanatoprop-1-ene; AITC; Allyl isosulfocyanate; Allyl isosulphocyanate; Allyl isothiocyanic acid; Allyl mustard oil; Allyl sevenolum; Allylsenevol; Allylsenfoel; Allylsevenolum; Allyspol; Artificial mustard oil; Carbospol; Isothiocyansaeureallylester; Mustard oil; Oil of mustard; Oleum sinapis; Redskin; Senfoel; Synthetic mustard oil; Volatile mustard oil; Volatile oil of mustard

> <TYPES>
Organic Compound; Pesticide; Cyanide Compound; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417002D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0780

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NS/c1-3-2-4/h1H3

> <INCHI_KEY>
InChIKey=LGDSHSYDSCRFAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.197755976971225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.998619791

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatomethane

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.0696500539999998

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
73.117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0257852017263382

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
21.329099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isothiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0780

> <NAME>
Methyl isothiocyanate

> <CAS>
556-61-6

> <SYNONYMS>
(methylimino)(thioxo)methane; (methylimino)thioxo-Methane; Biomet 33; Isothiocyanato-Methane; Isothiocyanatomethane; Isothiocyanic acid, methyl ester; Mencs; Methane isothiocyanate; Methyl isothiocyanic acid; Methyl mustard; Methyl mustard oil; Methyl thioisocyanate; Methylimino-sulfanylidenemethane; MIC; MIT; MITC; Morton EP-161E; MTC; Trapex; Trapex-40; Trapexide; Tropex; Vorlex; Vortex

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204582D          

  9  9  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0781

> <DATABASE_NAME>
t3db

> <SMILES>
S=C=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H

> <INCHI_KEY>
InChIKey=QKFJKGMPGYROCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.988573491648118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
135.014269855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isothiocyanatobenzene

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9950710430000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
135.186

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.051819895086532286

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
43.120900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylisothiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0781

> <NAME>
Phenyl isothiocyanate

> <CAS>
103-72-0

> <SYNONYMS>
Benzene-1-isothiocyanate; Isothiocyanato-benzene; Isothiocyanatobenzene; Isothiocyanic acid, phenyl ester; Phenyl isothiocyanic acid; Phenyl mustard oil; Phenyl thiocyanate; Phenyl thioisocyanate; Phenylisothiocyanate; Thiocarbanil

> <TYPES>
Organic Compound; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

 14 14  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  4   9   1  10  -1  12   1  13  -1
M  END
> <DATABASE_ID>
T3D0782

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC(N)=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,7-8H2

> <INCHI_KEY>
InChIKey=DFBUFGZWPXQRJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.313647971375623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.0389047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dinitrobenzene-1,3-diamine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.4953622866666665

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
198.1362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.03578637849764

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.859055468259783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8554330519138427

> <JCHEM_POLAR_SURFACE_AREA>
143.67999999999998

> <JCHEM_REFRACTIVITY>
50.108200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dinitrobenzene-1,3-diamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0782

> <NAME>
1,3-Dinitrobenzene

> <CAS>
99-65-0

> <SYNONYMS>
1,3-Dinitro-benzen; 1,3-Dinitrobenzol; 2,4-Dinitrobenzene; 4,6-dinitro-1,3-benzenediamine; Binitrobenzene; m-Dinitro-benzene; m-Dinitrobenzene; NIN

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Explosive Agent; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204582D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0784

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H

> <INCHI_KEY>
InChIKey=XKEFYDZQGKAQCN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.53907188272872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.930033217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichlorobenzene

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.7853798449999996

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
181.447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.47239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0784

> <NAME>
1,3,5-Trichlorobenzene

> <CAS>
108-70-3

> <SYNONYMS>
1,3, 5-Trichlorobenzene; 1,3,5-Trichlorbenzol; 1,3,5-Trichloro-benzene; S-trichlorobenzene; SYM-trichlorobenzene; TCZ

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Solvent; Pesticide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400052D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0075

> <DATABASE_NAME>
t3db

> <SMILES>
C[As](C)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)

> <INCHI_KEY>
InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.178944868338643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.966200885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7AsO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylarsinic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.32920000000000016

> <ALOGPS_LOGS>
0.27

> <JCHEM_MASS>
137.9974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.222333786503422

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.898900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ansar

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0075

> <NAME>
Dimethylarsinate

> <CAS>
15132-04-4

> <SYNONYMS>
Ansar; Arsan; Bolate; Bolls; Cacodylate; Cacodylic acid; Chexmate; Dimethylarsinic acid; DMAA; Erase; Hydroxydimethylarsine oxide; Moncide; Phytar; Phytar 560; Silvisar

> <TYPES>
Arsenic Compound; Organic Compound; Pesticide; Organometallic; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204582D          

  7  6  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0786

> <DATABASE_NAME>
t3db

> <SMILES>
N#CS[Pb]SC#N

> <INCHI_IDENTIFIER>
InChI=1S/2CHNS.Pb/c2*2-1-3;/h2*3H;/q;;+2/p-2

> <INCHI_KEY>
InChIKey=VRNINGUKUJWZTH-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.113901699504995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.92692524

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2N2PbS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(cyanosulfanyl)plumbane

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.0392000000000003

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
323.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
28.8982

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lead thiocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0786

> <NAME>
Lead thiocyanate

> <CAS>
592-87-0

> <SYNONYMS>
Isothiocyanic acid, lead(2+) salt; Lead dithiocyanate; Lead isothiocyanate; Lead sulfocyanate; Lead thiocyanic acid; Lead(II) thiocyanate; Pb(SCN)2; Thiocyanic acid, lead(2+) salt

> <TYPES>
Inorganic Compound; Lead Compound; Organic Compound; Cyanide Compound; Nitrile; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417082D          

 17 18  0  0  0  0            999 V2000
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    2.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0797

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=NC=C(CN2CCN=C2NN(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

> <INCHI_KEY>
InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.173407849389736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.052302296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.1011878993333335

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
255.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.387917637905652

> <JCHEM_PKA_STRONGEST_BASIC>
5.284902944074704

> <JCHEM_POLAR_SURFACE_AREA>
86.34

> <JCHEM_REFRACTIVITY>
63.748999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidacloprid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0797

> <NAME>
Imidacloprid

> <CAS>
105827-78-9

> <SYNONYMS>
(e)-Imidacloprid; (z)-Imidacloprid; 1-((6-Chloro-3-pyridyl)methyl)-N-nitro-2-imidazolidinimine; 1-(2-Chloro-5-pyridylmethyl)-2-(nitroimino)imidazolidine; 1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitro-1H-imidazol-2-amine; Admire; Advantage; Confidor; Confidor 200 SL; Confidor SL; Gaucho; Imazethapyr; Imidacloprid (old RN); Merit; Premise 75; Provado

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Amide; Insecticide; Neonicotinoid; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 26 27  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -2.8265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.0820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    0.1465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.8320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  3  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0798

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2

> <INCHI_KEY>
InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.593392267893392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
435.938706104

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl2F6N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.489138988666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
437.148

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.24185102029017336

> <JCHEM_POLAR_SURFACE_AREA>
84.69999999999999

> <JCHEM_REFRACTIVITY>
83.6635

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fipronil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0798

> <NAME>
Fipronil

> <CAS>
120068-37-3

> <SYNONYMS>
(RS)-5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4- (trifluoromethylsulfinyl)-1H-pyrazole-3-carbonitrile; Fluocyanobenpyrazole; Termidor

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Nitrile; Organofluoride; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414502D          

 12 13  0  0  0  0            999 V2000
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0799

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3

> <INCHI_KEY>
InChIKey=SNICXCGAKADSCV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.656064001191073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-methylpyrrolidin-2-yl)pyridine

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.1625346926666664

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MASS>
162.2316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.861872125269352

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
49.655

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0799

> <NAME>
Nicotine

> <CAS>
54-11-5

> <SYNONYMS>
(+-)-3-(1-Methyl-2-pyrrolidinyl)pyridine; (+-)-Nicotine; (R,S)-nicotine; (RS)-nicotine; (±)-Nicotine; Habitrol; L-Nicotine; Nicoderm; Nicoderm CQ; Nicorette; Nicotin; Nicotine Alkaloid; Nicotrol; Nikotin

> <TYPES>
Organic Compound; Pesticide; Amine; Insecticide; Drug; Anti-Craving Agent; Autonomic Agent; Central Nervous System Agent; Ganglionic Stimulant; Nicotinic Agonist; Food Toxin; Appetite Depressant; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09061400462D          

 28 32  0  0  1  0            999 V2000
    5.0960    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8181    1.5480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3948    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177    1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    1.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647    2.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    2.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  0  0  0  0
 24 13  1  0  0  0  0
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0800

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12COC3=CC(OC)=C(OC)C=C3[C@]1([H])C(=O)C1=C(O2)C2=C(OCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-4,7-8,17-18H,5-6,9H2,1-2H3/t17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=NZVPMEQJVQAGNB-MSOLQXFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64567361936932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
354.110338308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.285799649333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
354.3533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.826083013837446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190681365189606

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
92.59740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁸.0¹⁴,¹⁹]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0800

> <NAME>
Rotenone

> <CAS>
83-79-4

> <SYNONYMS>
(-)-cis-Rotenone; (-)-Rotenone; 1,2,12,12a-Tetrahydro-8,9-dimethoxy-2-(1-methylethenyl)-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one; Dactinol; Derrin; Derris, JMAF; Dri-kil; Nicouline; Noxfish; Paraderil; Tubotoxin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Ether; Ester; Food Toxin; Metabolite; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0801

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC1=CC=C(Cl)C=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=MZHCENGPTKEIGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91219110976758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.985049536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8Cl2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorophenoxy)propanoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.070411453666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
235.064

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.948297737340261

> <JCHEM_PKA_STRONGEST_BASIC>
-4.957957763014637

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.70930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+,-)-dichlorprop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0801

> <NAME>
Dichlorprop

> <CAS>
120-36-5

> <SYNONYMS>
(+ Or -)-2-(2,4-dichlorophenoxy)propanoic acid; (+ Or -)-2-(2,4-dichlorophenoxy)propionic acid; (+-)-2-(2,4-Dichlorophenoxy)propanoic acid; (+-)-2-(2,4-Dichlorophenoxy)propionic acid; (+-)-Dichlorprop; (2R)-2-(2,4-Dichlorophenoxy)propanoic acid; (2R)-2-[(2,4-Dichlorophenyl)oxy]propanoic acid; 2, 4-Dichlorophenoxy-a-propionic acid; 2,4-D + dichlorprop (ester); 2,4-Dichlorophenoxy-.alpha.-propionic acid; 2,4-Dichlorophenoxy-a-propionic acid; 2,4-Dichlorophenoxy-alpha-propionic acid; 2-(2, 4-Dichlorophenoxy)propionic acid; 2-(2,4-(Dichlorophenoxy))propionic acid; 2-(2,4-Dichloor-fenoxy)-propionzuur; 2-(2,4-Dichlor-phenoxy)-propionsaeure; 2-(2,4-Dichlorophenoxy) propionic acid; 2-(2,4-Dichlorophenoxy)propanoic acid; 2-(2,4-Dichlorophenoxy)propionic acid; a-(2,4-Dichlorophenoxy)propionic acid; Acide 2-(2,4-dichloro-phenoxy)propionique; alpha-(2,4-Dichlorophenoxy) propionic acid; Alpha.-(2,4-dichlorophenoxy)propionic acid; Basagran DP; BH 2,4-DP; Campbell's redipon; Canapur DP; Caswell No. 320; Celatox DP; Celatox-DP; Cornox RD; Cornox RK; Cornox RK 64; Cornox RK extra concentrate; Cornoxynil; Desormone; Dichloroprop; Dichloroprop solution; Envert 171; Graminon-plus; Hedonal; Hedonal DP; Herbatox; Herbizid DP; Hormatox; Kildip; Mayclene; MSS 2,4-DP; Oxytril p; Polyclene; Polymone; Polytox; R-(+)-2-(2,4-Dichlorophenoxy)propionic acid; Seritox 50; Textrone m; Tri-cornox sprcial; U46 DP-FLUID; Ustilan NK25; Weedone 170; Weedone 2,4-DP; Weedone CB 1.3; Weedone DP

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

 15 15  0  0  0  0            999 V2000
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0802

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCOC1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)

> <INCHI_KEY>
InChIKey=YIVXMZJTEQBPQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.482972616397678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
248.0006996

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10Cl2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dichlorophenoxy)butanoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.027321152666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
249.091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5782407734009865

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894596987492039

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.66980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0802

> <NAME>
2,4-Dichlorophenoxybutyric acid

> <CAS>
94-82-6

> <SYNONYMS>
(2,4-Dichlorophenoxy)butyric acid; 2,4-(Dichlorophenoxy)butyric acid; 2,4-D Butyric; 2,4-D Butyric acid; 2,4-DB; 2,4-Dichlorophenoxybutyrate; 4-(2, 4-Dichlorophenoxy)butyric acid; 4-(2,4-DB); 4-(2,4-Dichlorophenoxy)butanoic acid; 4-(2,4-Dichlorophenoxy)butyric acid; Butirex; Butormone; Butoxon; Butoxone; Butoxone amine; Butoxone ester; Butyrac; Butyrac 118; Butyrac 200; Butyrac ester; Campbell's DB straight; Caswell No. 316; Dichlorophenoxy)butyric acid; Embutone; Embutox; Embutox e; Embutox klean-up; gamma-(2,4-Dichlorophenoxy)-butanoic acid; gamma-(2,4-Dichlorophenoxy)-butyric acid; gamma-(2,4-Dichlorophenoxy)butanoic acid; gamma-(2,4-Dichlorophenoxy)butyric acid; Legumex; Legumex d; Sys 67 Buratal; Venceweed

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0803

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)COC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

> <INCHI_KEY>
InChIKey=SMYMJHWAQXWPDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.506000246678333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
253.930427147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5Cl3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2,4,5-trichlorophenoxy)acetic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.1056918876666666

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
255.483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.561490697444677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.95086257187572

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fortex

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0803

> <NAME>
2,4,5-Trichlorophenoxyacetic acid

> <CAS>
93-76-5

> <SYNONYMS>
(2,4, 5-Trichlorophenoxy)acetic acid; (2,4,5-Trichlor-phenoxy)-essigsaeure; (2,4,5-Trichlorophenoxy)acetic acid; (2,4,5-Trichlorphenoxy)essigsaeure; 2,4,5-(Trichlorophenoxy)acetic acid; 2,4,5-T; 2,4,5-T acid; 2,4,5-Trichlorophenoxyacetate; 2,4,5-Trichlorphenoxyessigsaeure; 4,5-Trichlorophenoxyacetic acid; 93-76-5 (FREE ACID); Acide 2,4,5-trichloro phenoxyacetique; Acido (2,4,5-tricloro-fenossi)-acetico; Arbokan; BCF-bushkiller; Brush killer; Brush rhap; Brush tox; Brush-off 445 low volatile brush killer; Brushtox; Caswell No. 881; Crossbow; Debroussaillant concentre; Debroussaillant super concentre; Decamine 4T; Ded-weed; Ded-weed brush killer; Ded-weed lv-6 brush kil and t-5 brush kil; Dinoxol; Envert-t; Estercide t-2 and t-245; Esteron; Esteron 245; Esteron 245 be; Esteron brush killer; Farmco fence rider; Fence rider; Forron; Forst U 46; Fortex; Fruitone a; Inverton 245; Line rider; Lo-vol; Phortox; RCRA waste no. U232; Reddon; Reddox; Spontox; Super d weedone; T-nox; Tippon; Tippontormona; Tormona; Transamine; Tributon; Trinoxol; Trioxon; Trioxone; VEON; Verton 2-T; Verton 2T; Visko rhap; Visko rhap low volatile ester; Weedar; Weedone; Weedone 2,4,5-T

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 28 28  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0076

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

> <INCHI_KEY>
InChIKey=BJQHLKABXJIVAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.55802920526853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.277009704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
8.025355415999998

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MASS>
390.5561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656156825612498

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.405

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etalon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0076

> <NAME>
Di(2-ethylhexyl)phthalate

> <CAS>
117-81-7

> <SYNONYMS>
1, 2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester; 1, 2-Benzenedicarboxylic acid, bis(ethylhexyl) ester; 1,2-Benzenedicarboxylic acid; 1,2-Benzenedicarboxylic acid bis(2-ethylhexyl) ester; 1,2-Benzenedicarboxylic acid bis-(1-ethylhexyl) ester; 1,2-Benzenedicarboxylic acid, bis(2-ethylhexyl) ester; 1,2-Benzenedicarboxylic acid, bis(ethylhexyl) ester; 1,2-Benzenedicarboxylic acid, bis-(1-ethylhexyl) ester; 2-Ethylhexyl phthalate; Benzenedicarboxylic acid, bis(2-ethylhexyl) ester; Bi(2-ethylhexyl)trimellitate ester; Bis (2-Etheylexyl) Phthalate; Bis (2-Ethylhexyl) Phthalate (Dioctyl phthalate); Bis(2-ethylhexy) phthalate; Bis(2-ethylhexyl) 1, 2-benzenedicarboxylate; Bis(2-ethylhexyl) 1,2-benzenedicarboxylate; Bis(2-ethylhexyl) o-phthalate; Bis(2-ethylhexyl) phthalate; Bis(2-ethylhexyl) phthalate-ring-UL-14C; Bis(2-ethylhexyl)ester phthalic acid; Bis(ethylhexyl) phthalate; Bis-(2-ethylhexyl) 1,2-benzenedicar boxylate; Bis-(2-ethylhexyl) 1,2-benzenedicarboxylate; Bis-(2-ethylhexyl)-phthalate (DEHP); Bis-2-ethyl-hexyl-phthalate; DEHP; Di(2-Ethylhexyl phthalate); Di(2-ethylhexyl) o-phthalate; Di(2-ethylhexyl) orthophthalate; Di(2-ethylhexyl) phthalate; Di(2-ethylhexyl)orthophthalate; Di(2-ethylhexyl)phthalic acid; Di(ethylhexyl) phthalate; Di-(2-ethylhexyl) phthalate; Di-2 ethyl hexyl adipate; Di-2-ethyl hexyl azelate; Di-2-ethylhexyl phthalate; Di-2-ethylhexylphthalate; Di-iso-octyl phthalate; Di-sec-octyl phthalate; Diacizer dop; Dicapryl phthalate; Diethylhexyl phthalate; Dioctyl o-benzenedicarboxylate; Dioctyl phthalate; Dioctyl-o-benzenedicarboxylate; Dioctylphthalate; Ergoplas t fdo; Ergoplast fdo; Ergoplast fdo-s; Etalon; Etalon (plasticizer); Ethyl hexyl phthalate; Ethylhexyl phthalate; Fleximel; Flexol dop; Flexol plasticizer dop; Good-rite gp 264; Hatcol dop; Hercoflex 260; Jayflex dop; Kodaflex dehp; Kodaflex dop; Kodaflex DP; Merrol dop; Mollan o; Monocizer dop; Morflex 310; Morflex 410; N-dioctyl phthalate; Nuoplaz dop; O-Benzenedicarboxylic acid, dioctyl ester; Octoil; Octyl PH thalate; Octyl phthalate; Phthalic acid bis(2-ethylhexyl ester); Phthalic acid bis(2-ethylhexyl ester)-ring-ul-14C; Phthalic acid bis(2-ethylhexyl) ester; Phthalic acid di(2-ethylhexyl) ester; Phthalic acid dioctyl ester; Phthalic acid, bis(2-ethylhexyl) ester; Phthalic acid, dioctyl ester; Pittsburgh PX-138; Plasthall dop; Plasticizer 28P; Polycizer 162; Polycizer dop; RC plasticizer dop; Reomol D 79P; Reomol DCP; Reomol dop; Sansocizer dop; Sansocizer R 8000; Sconamoll dop; Sicol 150; Staflex dop; Truflex dop; Union carbide flexo l 380; Union carbide flexol 380; Vestinol ah; Vinicizer 80; Witcizer 312

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0804

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(Cl)=CC=C1OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=WHKUVVPPKQRRBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.21287124224398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
200.024021861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chloro-2-methylphenoxy)acetic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.411023924333333

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
200.619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3635834896688706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887363022217207

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.451800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zelan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0804

> <NAME>
2-Methyl-4-chlorophenoxyacetic acid

> <CAS>
94-74-6

> <SYNONYMS>
((4-chloro-O-Tolyl)oxy)acetic acid; (2-Methyl-4-chlorophenoxy)acetic acid; (4-chloro-2-Methylphenoxy)acetic acid; (4-chloro-O-Cresoxy)acetic acid; (4-chloro-O-Toloxy)acetic acid; 2,4-MCPA; 2-(4-chloro-2-Methylphenoxy)acetic acid; 2-Methyl-4-chlorophenoxyacetate; 2-Methyl-4-chlorophenoxymethylacetic acid; 2-Methyl-4-chlorphenoxyessigsaeure; 4-chloro-2-Methylphenoxyacetic acid; 4-chloro-O-Cresoxyacetic acid; 4-chloro-O-Toloxyacetic acid; 4-chloro-O-Tolyloxyacetic acid; Acetic acid, {[(4-chloro-O-tolyl)oxy]-}; Acme mcpa amine 4; Agrichem MCPA-25, 50; Agricorn 500; Agritox; Agritox 50; Agroxon; Agroxone; Agroxone 50; Albar-m; Anicon kombi; Anicon m; Atlas mcpa; B-selektonon m; Banvel m; BH mcpa; BH MCPA 75; Bordermaster; Brominal m and plus; Campbell's MCPA 25, 50; Caswell No. 557C; Cekherbex; Chafer MCPA 675; Chiptox; chloro-(O-Cresoxy)acetic acid; chloro-(O-Tolyloxy)acetic acid; Chwastox; Chwastox 30; Chwastox extra; Chwastox f; CMP acetate; Cornox-m; Ded-weed; Dicopur-m; Dicotex; Dikotes; Dikotex; Dow MCP amine weed killer; Emcepan; Empal; Farmon MCPA 50; FBC mcpa; FLUID 4; Hedapur M 52; Hedarex m; Hedonal; Hedonal m; Herbicide m; Hormotuho; Hornotuho; Kilsem; Kilsem4k-2m; Krezone; Legumex DB; Leuna m; Leyspray; Linormone; MCP; MCP ester; MCPA; Mcpa; Mcpa ester; Mcpa solution; Mecpa; Mephanac; Metaxon; Methoxone; Methyl chlorophenoxy acetic acid; Methylchlorophenoxyacetic acid; MSS MCPA 50; Netazol; Okultin m; Phenoxylene 50; Phenoxylene plus; Phenoxylene super; Power mcpa; Raphone; Razol dock killer; Rhomenc; Rhomene; Rhonox; Selektonon m; Seppic MMD; Shamrox; Soviet technical herbicide 2M-4C; Star mcpa; Trasan; U 46 M-FLUID; Ustinex; Vacate; Verdone; Vesakontuho mcpa; Weed-rhap; Weedar; Weedar mcpa; Weedar mcpa concentrate; Weedone; Weedone mcpa ester; WLN: QV1OR DG B1; Zelan; [(4-Chloro-O-tolyl)oxy]acetic acid; {[(4-chloro-O-tolyl)oxy]acetic} acid

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

 15 15  0  0  0  0            999 V2000
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0805

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(Cl)=CC=C1OCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=LLWADFLAOKUBDR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.396356187364226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.055321989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chloro-2-methylphenoxy)butanoic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.936697865666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
228.672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061584320631802

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838116687030869

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
57.90620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MCPB

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0805

> <NAME>
4-(4-Chloro-2-methylphenoxy)butanoic acid

> <CAS>
94-81-5

> <SYNONYMS>
(2-Methyl-4-chlorophenoxy)butyric acid; (4-chloro-2-Methylphenoxy)butyric acid; (4-Chloro-o-tolyl)oxy]butyric acid; (4-chloro-O-Tolyloxy)butyric acid; 2,4-MCPB; 2-Methyl-4-chlorophenoxy gamma-butyric acid; 2-Methyl-4-chlorophenoxybutyric acid; 2M 4KhM; 4-((4-chloro-O-Tolyl)oxy)butyric acid; 4-(2-Methyl-4-chlorophenoxy)butyric acid; 4-(4-Chloro-2-methylphenoxy)butanoate; 4-(4-chloro-2-Methylphenoxy)butanoate; 4-(4-chloro-2-Methylphenoxy)butanoic acid; 4-(4-Chloro-2-methylphenoxy)butyric acid; 4-(4-Chloro-o-tolyloxy)butyric acid; 4-(MCB); 4-[(4-Chloro-o-tolyl)oxy]butyric acid; 4MCPB; Belmac straight; Bexane; Bexone; Can-trol; Caswell No. 558; Fisons 18-15, MCPB; gamma-(2-Methyl-4-chlorophenoxy)butyric acid; gamma-(4-chloro-2-Methylphenoxy)butyric acid; gamma-MCPB; Gamma-MCPB; Gamma.-(2-methyl-4-chlorophenoxy)butyric acid; Gamma.-(4-chloro-2-methylphenoxy)butyric acid; gamma.-MCPB; Legumex; MCP-butyric; MCPB; PDQ; Thistrol; Thitrol; Trifolex; Tritrol; Tropotox; Trotox; U46 MCPB; {4-[(4-chloro-O-tolyl)oxy]butyric} acid

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0806

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC1=CC=C(Cl)C=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=WNTGYJSOUMFZEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.78006669805961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
214.039671925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chloro-2-methylphenoxy)propanoic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.9797881666666663

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
214.646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.465225835748273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901555789130794

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.94570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mecoprop

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0806

> <NAME>
Methylchlorophenoxypropionic acid

> <CAS>
93-65-2

> <SYNONYMS>
(+ )-a-(4-chloro-2-Methylphenoxy) propionic acid; (+)-.alpha.-(4-chloro-2-methylphenoxy) propionic acid; (+)-a-(4-chloro-2-Methylphenoxy) propionic acid; (+)-alpha-(4-chloro-2-Methylphenoxy) propionic acid; (+-)-2-((4-chloro-O-Tolyl)oxy)propionic acid; (4-chloro-2-Methylphenoxy)propionic acid; 2-(2'-Methyl-4'-chlorophenoxy)propionic acid; 2-(2-Methyl-4-chlorophenoxy)propionic acid; 2-(4-Chloor-2-methyl-fenoxy)-propionzuur; 2-(4-Chlor-2-methyl-phenoxy)-propionsaeure; 2-(4-chloro-2-Methylphenoxy)propanoic acid; 2-(4-chloro-2-Methylphenoxy)propionic acid; 2-(4-chloro-2-Tolyloxy)propionic acid; 2-(4-chloro-O-Tolyl)oxylpropionic acid; 2-(4-chloro-O-Tolyloxy)propionic acid; 2-(4-Chlorophenoxy-2-methyl)propionic acid; 2-(P-chloro-O-Tolyloxy)propionic acid; 2-MCPP; 2-Methyl-4-chlorophenoxy-.alpha.-propionic acid; 2-Methyl-4-chlorophenoxy-a-propionic acid; 4-chloro-2-Methylphenoxy-.alpha.-propionic acid; 4-chloro-2-Methylphenoxy-a-propionic acid; 4-chloro-2-Methylphenoxy-alpha-propionic acid; a-(2-Methyl-4-chlorophenoxy)propionic acid; a-(4-chloro-2-Methylphenoxy)propionic acid; alpha-(2-Methyl-4-chlorophenoxy)propionic acid; Alpha.-(2-methyl-4-chlorophenoxy)propionic acid; Anicon b; Anicon p; Astix; BH mecoprop; Caswell No. 559; Celatox CMPP; Chipco turf herbicide MCPP; CMPP; Compitox; Duplosan CMPP; Duplosan new system CMPP; FBC CMPP; Hedonal; Hedonal MCPP; Iso-cornox; Isocarnox; Kilprop; Liranox; MCPP; MCPP 2,4-D; MCPP-D-4; MCPP-K-4; Mechlorprop; Mecomec; Mecopar; Mecopeop; Mecoper; Mecopex; Mecoprop; Mecoprop-p; Mecoturf; Mecprop; Mepro; Methoxone; Methylchlorophenoxypropionate; Morogal; Mwcoprop; N.b. mecoprop; O-(4-chloro-2-Methylphenyl)lactic acid; Propionic acid, 2-(4-chloro-2-methylphenoxy); Propionic acid, {2-[(4-chloro-O-tolyl)oxy]-}; Proponex-plus; Rankotex; Runcatex

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416562D          

 16 15  0  0  0  0            999 V2000
   -0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5375    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
M  CHG  4  13   1  14   1  15  -1  16  -1
M  END
> <DATABASE_ID>
T3D0808

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].[Cl-].C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
InChIKey=FIKAKWIAUPDISJ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.005032569501353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
256.053403872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14Cl2N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride

> <ALOGPS_LOGP>
-3.50

> <JCHEM_LOGP>
-6.701610395610156

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
257.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
7.76

> <JCHEM_REFRACTIVITY>
59.19120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
starfire dichloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0808

> <NAME>
Paraquat dichloride

> <CAS>
1910-42-5

> <SYNONYMS>
1, 1'-Dimethyl-4,4'-bipyridynium dichloride; 1,1 -Dimethyl-4,4 -bipyridinium; 1,1'-Dimethyl-4, 4'-dipyridylium chloride; 1,1'-Dimethyl-4,4'-bipyridinium dichloride hydrate; 1,1'-Dimethyl-4,4'-bipyridynium dichloride; 1,1'-Dimethyl-4,4'-dipyridinium-dichlorid; 1,1'-Dimethyl-4,4'-dipyridylium dichloride; 1,1'-Dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride; 1,1-Dimethyl-4,4-dipyridilium dichloride; 4,4'-Bipyridinium, 1,1'-dimethyl-, dichloride; 4,4'-Dimethyldipyridyl dichloride; Bipyridinium, 1,1'-dimethyl-4,4'-, dichloride; Cekuquat; Crisquat; Dextrone X; Dextrone-x; Dexuron; Dimethyl viologen chloride; Dimethyldipyridyl chloride; Dwuchlorek 1,1'-dwumetylo-4,4'-dwupirydyniowy; Esgram; Galokson; Goldquat 276; Gramixel; Gramoxone; Gramoxone D; Gramoxone dichloride; Gramoxone S; Gramoxone w; Gramuron; Herbaxon; Herboxone; Methyl viologen; Methyl viologen (reduced); Methyl viologen dichloride; Methyl-Viologen; Methylviologen chloride; N,N'-Dimethyl-4, 4'-dipyridylium dichloride; N,N'-Dimethyl-4,4'-bipyridinium dichloride; N,N'-Dimethyl-4,4'-bipyridylium dichloride; N,N'-Dimethyl-4,4'-dipyridylium dichloride; N,N'-Dimethylviologen; Ortho paraquat CL; Parakwat; Paraquat chloride; Paraquat CL; Paraquat, dichloride; Paraquat-dichloride; Pathclear; Pillarquat; Pillarxone; Toxer total

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Food Toxin; Metabolite; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09051416292D          

 18 18  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0810

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

> <INCHI_KEY>
InChIKey=XCSGPAVHZFQHGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.022504831603776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.118256596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.5914716046666673

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
269.767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.603388443469054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207215846820319

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
73.9275

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
LAZO

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0810

> <NAME>
Alachlor

> <CAS>
15972-60-8

> <SYNONYMS>
2-Chloro-2',6'-diethyl-N-(methoxymethyl)-acetanilde; 2-Chloro-2',6'-diethyl-N-(methoxymethyl)-Acetanilide; 2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide; 2-Chloro-N-(2,6-diethyl)phenyl-N-methoxymethylacetamide; 2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide; 2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide, 9CI; Alachlor (pesticides mixture); Alachlor technical; Alachlor technical (90% or more); Alachlor-atrazine; Alachlore; Alagan; Alanex; Alanox; Alapaz; Alatox; Alatox 480; Alazine; Alochlor; alpha-Chloro-2',6'-diethyl-N-methoxymethylacetanilide; Bullet; Chimiclor; Lasagrin; Lasso; Lasso micro-tech; LAZO; Metachlor; Methachlor; N-(Methoxymethyl)-2,6-diethylchloroacetanilide; Nitala; Pillarzo; Ralchlor; Satochlor

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Chloroacetanilide; Food Toxin; Metabolite; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

 18 18  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0811

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

> <INCHI_KEY>
InChIKey=VTNQPKFIQCLBDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.174471910584316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.118256596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.503710894333335

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
269.767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.604140338003727

> <JCHEM_PKA_STRONGEST_BASIC>
-4.22698844391144

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
74.07510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetochlor

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0811

> <NAME>
Acetochlor

> <CAS>
34256-82-1

> <SYNONYMS>
2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide; 2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide; 2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide; Acenit; Acetochlore; Azetochlor; Caswell No. 003B; Erunit; Harness; Nevirex

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Chloroacetanilide; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0812

> <DATABASE_NAME>
t3db

> <SMILES>
CP(O)(=O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
InChIKey=IAJOBQBIJHVGMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.142129413354006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
181.050394389

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12NO4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.78245838674245

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
181.1268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7331677269471717

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8575278318808435

> <JCHEM_PKA_STRONGEST_BASIC>
9.52908597803123

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.66100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
basta

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0812

> <NAME>
Glufosinate

> <CAS>
51276-47-2

> <SYNONYMS>
( -)-phosphinothricin; (+-)-2-amino-4-(Hydroxymethylphosphinyl)butanoic acid; (+-)-2-amino-4-(Hydroxymethylphosphinyl)butanoic acid (9ci); (2S)-2-amino-4-(Hydroxy-methylphosphoryl)butanoic acid; 2-amino-4-(Hydroxy-methyl-phosphoryl)butanoic acid; 2-amino-4-(Hydroxymethylphosphinyl)butanoic acid; 2-amino-4-(Hydroxymethylphosphinyl)butyric acid; 2-amino-4-Methylphosphinobutyric acid; 2-amino-4-[Hydroxy(methyl)phosphoryl]butanoic acid; 3-amino-3-Carboxypropylmethylphosphinic acid; 4-(Hydroxy(methyl)phosphinoyl)-DL-homoalanine; Ammonium glufosinate; ammonium-DL-homoalanine-4-yl(methyl)-phosphinate; Basta; DL-2-amino-4-(Methylphosphino)butanoic acid; DL-Homoalanin-4-yl (methyl)phosphinic acid; DL-phosphinothricin; Glufosinate ammonium; Glufosinic acid; L-phophinothricin; NChemBio.2007.9-comp2; Phosphinothricin; Phosphinothricin hydrochloride

> <TYPES>
Organic Compound; Pesticide; Amine; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09061400482D          

 43 45  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  6  0  0  0
 12  8  1  1  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  3  0  0  0  0
 22  7  1  0  0  0  0
 13 23  1  1  0  0  0
 14 24  1  6  0  0  0
 15 25  1  1  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  6  0  0  0
 29  8  1  0  0  0  0
 19 29  1  6  0  0  0
 30 10  1  0  0  0  0
 20 30  1  1  0  0  0
 31 11  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 10  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 13 36  1  6  0  0  0
 14 37  1  1  0  0  0
 15 38  1  1  0  0  0
 16 39  1  6  0  0  0
 17 40  1  6  0  0  0
 18 41  1  1  0  0  0
 19 42  1  1  0  0  0
 20 43  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D0813

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=XUCIJNAGGSZNQT-SWRVSKMJSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19436336761109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
457.158410711

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.58788678

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
457.4285

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43099750787811

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909080174553063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
102.50969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amygdalin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0813

> <NAME>
Amygdalin

> <CAS>
29883-15-6

> <SYNONYMS>
(-)-D-mandelonitrile beta-D-gentiobioside; (R)-amygdalin; (R)-amygdaloside; (R)-laenitrile; Amygdaloside; D(-)-Mandelonitrile-beta-D-gentiobioside; D(-)-Mandelonitrile-β-D-gentiobioside; D-Amygdalin; D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside; Glucoprunasin; Mandelonitrile gentiobioside; Mandelonitrile-β-gentiobioside; NSC 15780

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Food Toxin; Cyanogenic Glycoside; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09051416592D          

 14 16  0  0  0  0            999 V2000
    0.8692    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    3.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0815

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1OC2=C(C=CC3=C2C=CO3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

> <INCHI_KEY>
InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.932909064997382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
186.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.9424830159999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
186.1635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.891181088107437

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
50.389700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
angelicin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0815

> <NAME>
Angelicin

> <CAS>
523-50-2

> <SYNONYMS>
2H-Furo[2,3-H]-1-benzopyran-2-one; 2H-Furo[2,3-H]chromen-2-one; 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone; 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone; Angecin; Angelecin; Bakuchicin; Furo[2,3-h]coumarin; Furo[5',4':7,8]coumarin; Isopsoralen; Isopsoralin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 02241204312D          

 16 18  0  0  0  0            999 V2000
    2.1072    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0819

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3

> <INCHI_KEY>
InChIKey=DLCJNIBLOSKIQW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.98040773840723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
216.1895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5153242402993974

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.85290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxyfuro[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0819

> <NAME>
Sphondin

> <CAS>
483-66-9

> <SYNONYMS>
6-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one; 6-Methoxy-2H-furo[2,3-H]chromen-2-one; 6-Methoxyfuro[2,3-h]chromen-2-one

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241204312D          

 20 22  0  0  0  0            999 V2000
    1.6280    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0821

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCOC1=CC2=C(OC(=O)C=C2)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-10(2)5-7-18-13-9-11-3-4-14(17)20-15(11)12-6-8-19-16(12)13/h3-6,8-9H,7H2,1-2H3

> <INCHI_KEY>
InChIKey=DSDJMMMGDPDPIX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.46308132662132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.14605784

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
270.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5218559829466938

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
75.97110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3-methylbut-2-en-1-yl)oxy]furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0821

> <NAME>
Heratomin

> <CAS>
61265-06-3

> <SYNONYMS>
6-(3-methylbut-1-enoxy)furo[2,3-h]chromen-2-one; 6-[(3-Methyl-2-buten-1-yl)oxy]-2H-furo[2,3-h]-1-benzopyran-2-one

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241204592D          

 18 20  0  0  0  0            999 V2000
    2.1072    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0822

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=BQPRWZCEKZLBHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.876604925575563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
246.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.6271404846666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
246.2155

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0454391485562606

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
63.31610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimpinellin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0822

> <NAME>
Pimpinellin

> <CAS>
131-12-4

> <SYNONYMS>
4-hydroxy-6,7-dimethoxy-5-benzofuranacrylic acid d-lactone; 5,6-Dimethoxy-2H-furo[2,3-h]-1-benzopyran-2-one

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09051417012D          

 14 16  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0825

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1OC2=C(C=C1)C=C1C=COC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

> <INCHI_KEY>
InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.095235182105146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
186.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.9424830159999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
186.1635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8920811389599157

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
50.389700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psoralen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0825

> <NAME>
Psoralen

> <CAS>
66-97-7

> <SYNONYMS>
2H-Furo[3,2-g]chromen-2-one; 3-(6-Hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone; 5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone; 6,7-Furanocoumarin; 6-Hydroxy-5-benzofuranacrylic acid beta-lactone; 6-Hydroxy-5-benzofuranacrylic acid delta-lactone; 6-Hydroxy-5-benzofuranacrylic acid gamma-lactone; 7H-Furo(3,2-g)(1)benzopyran-7-one; 7H-Furo[3,2-g]benzopyran-7-one; 7H-Furo[3,2-g]chromen-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 9CI; Ficusin; Furo(2',3',7,6)coumarin; Furo(3,2-g)-coumarin; Furo(4',5',6,7)coumarin; Furocoumarin; Furo[2',3':7,6]coumarin; Furo[2'.3':7.6]coumarin; Furo[3,2-g]coumarin; Furo[4',5':6,7]coumarin; Phytoalexin; Phytoalexin-CMPD; Psoralene; Psorline-p

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204312D          

 20 22  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0831

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCOC1=C2C=CC(=O)OC2=CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3

> <INCHI_KEY>
InChIKey=IGWDEVSBEKYORK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.255766570828797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.14605784

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
270.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.825419758055636

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
75.9711

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylbut-2-en-1-yl)oxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0831

> <NAME>
Isoimperatorin

> <CAS>
482-45-1

> <SYNONYMS>
4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one; 7,4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one; Iso-imperatorin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09051415082D          

 16 18  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0836

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

> <INCHI_KEY>
InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.97701469249499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
216.1895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9251351971985664

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.85290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxsalen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0836

> <NAME>
Methoxsalen

> <CAS>
298-81-7

> <SYNONYMS>
6-Hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone; 8-Methoxy-2',3',6,7-furocoumarin; 8-Methoxy-4',5':6,7-furocoumarin; 8-Methoxy-[furano-3'.2':6.7-coumarin]; 8-Methoxyfuranocoumarin; 8-Methoxypsoralen; 8-MOP; 8-MP; 9-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one; Ammoidin; Deltasoralen; Meladinine; Meloxine; Methoxalen; Méthoxsalène; O-Methylxanthotoxol; Oxsoralen; Oxsoralen-Ultra; Ultra mop; Uvadex; Xanthotoxin; Xanthotoxine; Xanthoxin; Zanthotoxin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Drug; Food Toxin; Furocoumarin; Plant Toxin; Photosensitizing Agent; Cross-Linking Reagent; Metabolite; Natural Compound; Pigmenting Agent

$$$$

  Mrv0541 09051417012D          

 18 20  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0843

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2OC(=O)C=CC2=C(OC)C2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.837912622779488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
246.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.6271404846666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
246.2155

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.864664323949568

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
63.31610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopimpinellin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0843

> <NAME>
Isopimpinellin

> <CAS>
482-27-9

> <SYNONYMS>
4,9-Dimethoxy-7-oxofuro[3,2-g]chromene; 4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one; 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one; 4,9-Dimethoxy-7H-Furo[3,2-g][1]benzopyran-7-one; 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI; 4,9-Dimethoxy-furo[3,2-g]chromen-7-one; 4,9-Dimethoxypsoralen; 5, 8-Dimethoxypsoralene; 5,8-Dimethoxy-6,7-furanocoumarin; 5,8-Dimethoxypsoralen; 5,8-Dimethoxypsoralene; 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI); Dimethylpsoralen; Isopimpinellin (4,9-Dimethoxypsoralen)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09051417072D          

 17 19  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0845

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3

> <INCHI_KEY>
InChIKey=MVJHUMZXIJPVHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.817753382616168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1312464286666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
232.1889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.447980145376384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8665908185646356

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
58.83380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0845

> <NAME>
9-Hydroxy-4-methoxypsoralen

> <CAS>
1603-47-0

> <SYNONYMS>
5-Methoxy-8-hydroxy-psoralen; 8-Hydroxy-5-methoxypsoralen; 8-Hydroxybergapten; 9-Hydroxy-4-methoxy-7H-Furo(3,2-g)(1)benzopyran-7-one; 9-Hydroxy-4-methoxyfuro[3,2-g][1]benzopyran-7-one, 9CI; 9-Hydroxy-5-methoxypsoralen; 9-Hydroxybergapten; Carbonyl selenide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 02241204592D          

 22 24  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  3 22  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0846

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OCC=C(C)C)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3

> <INCHI_KEY>
InChIKey=BMLZFLQMBMYVHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.247790218114417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.099773622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.988386574333333

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
300.3059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.069325039518298

> <JCHEM_POLAR_SURFACE_AREA>
57.9

> <JCHEM_REFRACTIVITY>
82.4343

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-9-[(3-methylbut-2-en-1-yl)oxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0846

> <NAME>
Phellopterin

> <CAS>
2543-94-4

> <SYNONYMS>
4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one; 4-Methoxy-9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one; Phelloterin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09051417112D          

 22 26  0  0  0  0            999 V2000
    1.6338   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6352    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.3964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -0.2074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0195   -0.9977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.3239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -1.1966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801    0.5286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -1.8651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.8900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    1.9598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.9173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0855

> <DATABASE_NAME>
t3db

> <SMILES>
ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

> <INCHI_KEY>
InChIKey=GVYLCNUFSHDAAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41149637207154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
539.626232484

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10Cl12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecachloropentacyclo[5.3.0.0²,⁶.0³,⁹.0⁴,⁸]decane

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.633099401999999

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MASS>
545.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
92.35879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0855

> <NAME>
Mirex

> <CAS>
2385-85-5

> <SYNONYMS>
1, 3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-, dimer; 1,2,3,4,5,5,6,7,8,9,10,10-Dodecachloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decane; 1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiene dimer; 1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-, dimer; Bichlorendo; Caswell No. 411; CG-1283; Cyclopentadiene, 1,2,3,4,5,5-hexachloro-, dimer; Cyclopentadiene, hexachloro-, dimer; Dechloran plus; Dechlorane; Dechlorane 4070; Dechlorane 515; Dechlorane plus; Dechlorane Plus 515; Dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene; Dodecachloropentacyclo(3.2.2.02,6,03,9,05,10)decane; Dodecachloropentacyclo(5.2.1.0(2,6).0(3,9).0(5,8))decane; Dodecachloropentacyclo(5.2.1.02,6.03,9.05,8)decane; Dodecachloropentacyclodecane; Dodecaclor; Ferriamicide; Fire ant bait; Hexachlorocyclopentadiene dimer; Hexachloropentadiene dimer; Paramex; Perchlordecone; Perchlorodihomocubane; Perchloropentacyclo(5.2.1.0(2,6).0(3,9).0(5,8))decane; Perchloropentacyclo(5.2.1.02,6.03,9.05,8)decane; Perchloropentacyclo(5.3.0.0(2,6).0(3,9).0(4,8))decane; Perchloropentacyclodecane; Perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane; Perchloropentacyclo[5.2.1.02,6.03,9.05,8]decane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414422D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0856

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

> <INCHI_KEY>
InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.22922510675156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.995308552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxalic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MASS>
90.0349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.11022297886122

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
14.4386

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0856

> <NAME>
Oxalic acid

> <CAS>
144-62-7

> <SYNONYMS>
Ammonium oxalate; Ethane-1,2-dioate; Ethane-1,2-dioic acid; Ethanedioate; Ethanedioic acid; Ethanedioic acid dihydrate; Ethanedionate; Ethanedionic acid; Kyselina stavelova; Oxaalzuur; Oxalate; Oxalic acid 2-Hydrate; Oxalic acid anhydrous; Oxalic acid diammonium salt; Oxalic acid dihydrate

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Reducing Agent

$$$$

  Mrv0541 09051417122D          

  8  8  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0864

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.950097500085379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
106.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-xylene

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
106.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ortho-xylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0864

> <NAME>
o-Xylene

> <CAS>
95-47-6

> <SYNONYMS>
1,2-dimethylbenzene; 1,2-Dimethylbenzol; 1,2-xylene; 2-xylene; 3,4-xylene; o-Dimethylbenzene; o-Methyltoluene; O-Xylene; o-Xylol; ORTHO-XYLENE

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Solvent; Pollutant; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205362D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0868

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHI_KEY>
InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.024294368266357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
128.002892489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorophenol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
128.556

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.963636620612126

> <JCHEM_PKA_STRONGEST_BASIC>
-6.261855903181934

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0868

> <NAME>
4-Chlorophenol

> <CAS>
106-48-9

> <SYNONYMS>
P-Chlorophenol; Parachlorophenol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0870

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H

> <INCHI_KEY>
InChIKey=KEWNKZNZRIAIAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.44911184077315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
229.885975514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H2Cl4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrachlorophenol

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.085859199666666

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
231.891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.249621410251114

> <JCHEM_PKA_STRONGEST_BASIC>
-8.169491014601668

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.258100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5,6-tetrachlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0870

> <NAME>
2,3,5,6-Tetrachlorophenol

> <CAS>
935-95-5

> <SYNONYMS>
2,3,5, 6-Tetrachlorophenol; 2,3,5,6-Tetrachloro phenol; 2,3,5,6-Tetrachlorophenate; 2,3,5,6-Tetrachlorophenol solution; WLN: QR bg CG eg FG

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Food Toxin; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0079

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2

> <INCHI_KEY>
InChIKey=LGXVIGDEPROXKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.551360942091483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
95.953355478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloroethene

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.8611373029999998

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
96.943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.375400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinylidene chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0079

> <NAME>
1,1-Dichloroethene

> <CAS>
75-35-4

> <SYNONYMS>
1,1-DCE; 1,1-Dichloroethene monomer; 1,1-Dichloroethylene; Monovinylidene chloride; Sconatex; Vinylidene chloride; Vinylidene chloride (II); Vinylidene chloride(II); Vinylidene chloride, inhibited; Vinylidene chloride, monomer; Vinylidene dichloride; Vinylidine chloride

> <TYPES>
Organic Compound; Organochloride; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205362D          

 27 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5148    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839   -4.5148    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.5625   -2.3423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3874   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -3.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119   -3.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117   -3.8151    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -5.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -5.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -5.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -5.2144    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -4.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619   -3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712   -4.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -6.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -6.6872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5356   -7.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -5.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916   -4.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 11 27  1  0  0  0  0
M  CHG  4   4   1   5   1   6  -1  23  -1
M  END
> <DATABASE_ID>
T3D0873

> <DATABASE_NAME>
t3db

> <SMILES>
O.O.O.[K+].[K+].[O-]C(=O)C1O[Sb]2OC(C(O[Sb]3OC1C(=O)O3)C([O-])=O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4

> <INCHI_KEY>
InChIKey=WBTCZEPSIIFINA-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.758317387372802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
665.73701946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10K2O15Sb2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1⁴,⁷]tetradecane-3,9-dicarboxylate trihydrate

> <JCHEM_LOGP>
-0.4080000000000002

> <JCHEM_MASS>
667.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7058762115571207

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.058784340706816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.610172015403753

> <JCHEM_POLAR_SURFACE_AREA>
169.78

> <JCHEM_REFRACTIVITY>
67.38820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1⁴,⁷]tetradecane-3,9-dicarboxylate trihydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0873

> <NAME>
Antimony potassium tartrate

> <CAS>
28300-74-5

> <SYNONYMS>
Antimony potassium tartric acid; Dipotassium bis{mu-[2-(hydroxy-1kappao)-3-(hydroxy-2kappao)succinato(4-)-1kappao(4):2kappao(4)]}diantimonate(2-) trihydrate

> <TYPES>
Inorganic Compound; Organic Compound; Antimony Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0893

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=CC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
InChIKey=NYOKZHDTNBDPOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.68523127183514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,5-trimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.0109014903333335

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
193.2423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77127290832301

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0893

> <NAME>
2,3,5-Trimethylphenyl methylcarbamate

> <CAS>
2655-15-4

> <SYNONYMS>
2,3,5(or 3,4,5)-Trimethylphenol methylcarbamate; 2,3,5-Landrin; 2,3,5-Trimethacarb; 2,3,5-Trimethylphenol methylcarbamate; 2,3,5-Trimethylphenyl methylcarbamic acid; 2,3,5-trimethylphenyl N-methylcarbamate; Broot; Carbamic acid, methyl-, 2,3,5-trimethylphenyl ester; Landrin; Landrin b; Methylcarbamic acid 2,3,5-trimethylphenyl ester; Phenol, 2,3,5(or 3,4,5)-trimethyl-, methylcarbamate; Phenol, 2,3,5(or 3,4,5)-trimethyl-, methylcarbamate (9CI); Phenol, 2,3,5-trimethyl-, methylcarbamate (9CI); Shell SD 8786; Trimethacarb; Trimethylphenyl methylcarbamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09051416282D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0080

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCl

> <INCHI_IDENTIFIER>
InChI=1S/CH2Cl2/c2-1-3/h1H2

> <INCHI_KEY>
InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
6.5264767935529076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
83.953355478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH2Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloromethane

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2889379223333333

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MASS>
84.933

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
16.438299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylene chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0080

> <NAME>
Dichloromethane

> <CAS>
1975-09-02

> <SYNONYMS>
Aerothene; Aerothene MM; CH2Cl2; DCM; Dichloro-Methane; Distillex DS3; Driverit; Freon 30; M-Clean D; Methane dichloride; Methoklone; Methylene bichloride; Methylene chloride; Methylene dichloride; Narkotil; Nevolin; Salesthin; Solaesthin; Solmethine

> <TYPES>
Organic Compound; Organochloride; Solvent; Pesticide; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 14 14  0  0  0  0            999 V2000
    1.4590    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    4.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    4.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0895

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=CC1(C)SCC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)/b10-5+

> <INCHI_KEY>
InChIKey=GHFMMRFMDHDOBP-BJMVGYQFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93142468927971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.049669082

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N2O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2,4-dimethyl-1,3-dithiolan-2-yl)methylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.593010840333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
234.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.135083786875906

> <JCHEM_PKA_STRONGEST_BASIC>
1.0958821634372704

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
60.5534

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,4-dimethyl-1,3-dithiolan-2-yl)methylidene]amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0895

> <NAME>
2,4-Dimethyl-1,3-dithiolane-2-carboxaldehyde O-(methylcarbamoyl)oxime

> <CAS>
26419-73-8

> <SYNONYMS>
2,4-Dimethyl-2-formyl-1,3-dithiolane oxime methylcarbamate; 2,4-Dimethyl-2-formyl-1,3-dithiolane-oxime-methylcarbamate; Caswell No. 364B; RCRA waste no. P185; Tirpate

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 15 15  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0896

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(Cl)=C(OC(=O)NCO)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO3/c1-6-3-8(11)9(4-7(6)2)15-10(14)12-5-13/h3-4,13H,5H2,1-2H3,(H,12,14)

> <INCHI_KEY>
InChIKey=GVRRJRCKWLTTPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.749642173411836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.050570962

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4,5-dimethylphenyl N-(hydroxymethyl)carbamate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.5215237076666672

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
229.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.8862364388437

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.854104578321092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0233115442125067

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
56.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4,5-dimethylphenyl N-(hydroxymethyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0896

> <NAME>
2-Chloro-4,5-xylyl N-hydroxy-N-methylcarbamate

> <CAS>
14357-82-5

> <SYNONYMS>
(Hydroxymethyl)carbamic acid 6-chloro-3,4-xylyl ester; 2-chloro-4,5-Xylyl N-hydroxy-N-methylcarbamate; 2-chloro-4,5-Xylyl N-hydroxy-N-methylcarbamic acid; 2-Chloro-4,5-xylyl N-hydroxymethylcarbamate; Carbamic acid, (hydroxymethyl)-, 6-chloro-3,4-xylyl ester

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 16 17  0  0  0  0            999 V2000
   -0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0897

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC=C1C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c1-14-13(15)16-12-9-5-4-8-11(12)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,14,15)

> <INCHI_KEY>
InChIKey=LQQCVZUWEMLEGT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.286991474358388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
219.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopentylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.1410579003333337

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
219.2796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771235034147217

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
62.3544

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopentylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0897

> <NAME>
2-Cyclopentylphenyl methylcarbamate

> <CAS>
3282-00-6

> <SYNONYMS>
2-Cyclopentylphenyl methylcarbamic acid; Carbamic acid, methyl-, O-cyclopentylphenyl ester; Methylcarbamic acid O-cyclopentylphenyl ester; O-cyclopentylphenyl methylcarbamate; Phenol, 2-cyclopentyl-, methylcarbamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 12 12  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0898

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c1-9-8(11)12-7-5-3-2-4-6(7)10/h2-5,10H,1H3,(H,9,11)

> <INCHI_KEY>
InChIKey=CEHPRGMPLPBMLL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.302478488291705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyphenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.8170720006666665

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
167.162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.774007291534467

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.14909287557421

> <JCHEM_PKA_STRONGEST_BASIC>
-4.354252821615781

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
42.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0898

> <NAME>
2-Hydroxyphenyl methylcarbamate

> <CAS>
10309-97-4

> <SYNONYMS>
1,2-Benzenediol, mono(methylcarbamate); 2-Hydroxyphenyl methylcarbamic acid; Carbamic acid, methyl-, O-hydroxyphenyl ester; Caswell No. 495D; O-hydroxyphenyl methylcarbamate; O-hydroxyphenyl n-methylcarbamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Cigarette Toxin; Synthetic Compound

$$$$

  Mrv0541 10141413312D          

 14 14  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0900

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OCC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=DSVOTYIOPGIVPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.09699818571756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.001033951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4-dichlorophenyl)methyl N-methylcarbamate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.7452413436666667

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
234.079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.963278427477466

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.208400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dichlorophenyl)methyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0900

> <NAME>
3,4-Dichlorobenzyl methylcarbamate

> <CAS>
2328-31-6

> <SYNONYMS>
3,4-Dichlorobenzyl methylcarbamic acid; Benzenemethanol, 2,3(or 3,4)-dichloro-, methyl carbamate; Benzenemethanol, 2,3(or 3,4)-dichloro-, methylcarbamate; Rowmate; Sirmate; Sirmate 4E

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 17 17  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0901

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(=CC(=C1)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO2/c1-9(2)11-6-12(10(3)4)8-13(7-11)17-14(16)15-5/h6-10H,1-5H3,(H,15,16)

> <INCHI_KEY>
InChIKey=CUTUCYVZTGGYDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.488057606950505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
235.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-bis(propan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.9606556236666672

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
235.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771926884848043

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
69.1454

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diisopropylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0901

> <NAME>
3,5-Diisopropylphenyl methylcarbamate

> <CAS>
330-64-3

> <SYNONYMS>
3,5-Bis(1-methylethyl)phenol, methylcarbamate; 3,5-Bis(1-methylethyl)phenyl methylcarbamate; 3,5-Diisopropylphenyl methylcarbamic acid; 3,5-Diisopropylphenyl N-methylcarbamate; Carbamic acid, methyl-, 3,5-bis(1-methylethyl)phenyl ester; Carbamic acid, methyl-, 3,5-diisopropylphenyl ester; Caswell No. 356A; Decylic acid; Hooker hrs-1422; N-Capric acid; Phenol, 3,5-bis(1-methylethyl)-, methylcarbamate; Phenol, 3,5-diisopropyl-, methylcarbamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09061400442D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 11  3  1  4  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0902

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

> <INCHI_KEY>
InChIKey=CVQODEWAPZVVBU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.51996894908996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-3,5-dimethylphenoxy-N-methylmethanimidic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.0064316578525783

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.157619618406315

> <JCHEM_PKA_STRONGEST_BASIC>
2.5948589673331637

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
51.367900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-3,5-dimethylphenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0902

> <NAME>
3,5-Dimethylphenyl methylcarbamate

> <CAS>
2655-14-3

> <SYNONYMS>
3,5-Dimethylphenol methylcarbamate; 3,5-Dimethylphenyl methylcarbamate (9CI); 3,5-Dimethylphenyl methylcarbamic acid; 3,5-Dimethylphenyl N-methylcarbamate; 3,5-Xylenol, methylcarbamate; 3,5-Xylenyl N-methylcarbamate; 3,5-Xylyl methylcarbamate; 3,5-Xylyl methylcarbamate (8CI); 3,5-Xylyl N-methylcarbamate; 3,5-Xylylester kyseliny methylkarbaminove; Carbamic acid, methyl-, 3,5-xylyl ester; Carbaron; Cosban; Macbal; Maqbal; Maqbarl; Methylcarbamic acid 3,5-xylyl ester; N-Methyl-3,5-xylyl carbamate; Phenol, 3,5-dimethyl-, methylcarbamate; Phenol, 3,5-dimethyl-, methylcarbamate (9CI); Profam; XMC; XMC (pesticide); XMC, JMAF

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400452D          

 17 18  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0903

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2O

> <INCHI_IDENTIFIER>
InChI=1/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)

> <INCHI_KEY>
InChIKey=RHSUJRQZTQNSLL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.10965795172209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
237.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.6996460873232029

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
237.2518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.032009012022769

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6032767977390594

> <JCHEM_PKA_STRONGEST_BASIC>
1.968488302320524

> <JCHEM_POLAR_SURFACE_AREA>
71.28000000000002

> <JCHEM_REFRACTIVITY>
61.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0903

> <NAME>
3-Hydroxy-carbofuran

> <CAS>
16655-82-6

> <SYNONYMS>
2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(methylcarbamate); 3-Hydroxycarbofuran; Carbofuran 3-oh; Carbofuran, 3-hydroxy; Carbofuran-3-hydroxy

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204162D          

 16 16  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  6   8   1   9  -1  11   1  12  -1  14   1  15  -1
M  END
> <DATABASE_ID>
T3D0082

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

> <INCHI_KEY>
InChIKey=SPSSULHKWOKEEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.89749794780655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
227.017834907

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.306619773333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
227.1311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.99115470103241

> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998

> <JCHEM_REFRACTIVITY>
53.0733

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-tnt

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0082

> <NAME>
2,4,6-Trinitrotoluene

> <CAS>
118-96-7

> <SYNONYMS>
1-Methyl-2,4,6-trinitrobenzene; 2,4,6-TNT; 2,4,6-Trinitrotoluol; s-Trinitrotoluol; sym-Trinitrotoluol; TNT; Trinitrotoluene; Trinitrotoluol; Tritol; Trotyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Indicator and Reagent; Explosive Agent; Nitrite; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400452D          

 17 18  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0905

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)

> <INCHI_KEY>
InChIKey=WXNZYYXXILQTKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.412605519647204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
235.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.1102367626897305

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
235.2359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371415678353089

> <JCHEM_PKA_STRONGEST_BASIC>
1.7143258473941785

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
60.799600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2,2-dimethyl-3-oxo-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0905

> <NAME>
3-Oxo-carbofuran

> <CAS>
16709-30-1

> <SYNONYMS>
2,2-Dimethyl-7-[[(methylamino)carbonyl]oxy]-3(2H)-benzofuranone, 9CI; 3-Ketocarbofuran; 3-oxo-Carbofuran; 3-Oxocarbofuran; Carbofuran 3-keto; Carbofuran-3-keto

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204092D          

 18 18  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0906

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)NC(=O)OC1=CC=CC(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2/c1-6-11(2)16-14(17)18-13-9-7-8-12(10-13)15(3,4)5/h7-11H,6H2,1-5H3,(H,16,17)

> <INCHI_KEY>
InChIKey=CLBKYQXZXVDEPG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.29703768639151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
249.172878985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-tert-butylphenyl N-(butan-2-yl)carbamate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.3115989673333335

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
249.3486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.594424116147643

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
73.12110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butylphenyl N-(sec-butyl)carbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0906

> <NAME>
3-tert-Butylphenyl sec-butylcarbamate

> <CAS>
97508-29-7

> <SYNONYMS>
3-Tbkpbc; 3-Tert-butylphenyl sec-butylcarbamate; 3-Tert-butylphenyl sec-butylcarbamic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204592D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0907

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(NC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-7-5-9(15-11(14)13-4)6-8(2)10(7)12-3/h5-6,12H,1-4H3,(H,13,14)

> <INCHI_KEY>
InChIKey=IDDUHPDQEBAKFA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.00694435411663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
208.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl-4-(methylamino)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.9702582283333332

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
208.2569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772485737528704

> <JCHEM_PKA_STRONGEST_BASIC>
4.546043797047187

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
61.040000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-4-(methylamino)phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0907

> <NAME>
4-(Methylamino)-3,5-xylyl methylcarbamate

> <CAS>
10389-50-1

> <SYNONYMS>
4-(Methylamino)-3,5-xylyl methylcarbamic acid; 4-Methylamino-3,5-xylyl methylcarbamate; Carbamic acid, methyl-, 4-(methylamino)-3,5-xylyl ester; Methylamino zectran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0908

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(SC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2S/c1-7-6-8(13-10(12)11-2)4-5-9(7)14-3/h4-6H,1-3H3,(H,11,12)

> <INCHI_KEY>
InChIKey=SLZKSCPVPMUGAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58798582520284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
211.066699355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-(methylsulfanyl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.61227585

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
211.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772001836393823

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.563900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-4-(methylsulfanyl)phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0908

> <NAME>
4-(Methylthio)-m-tolyl methylcarbamate

> <CAS>
3566-00-5

> <SYNONYMS>
3-Methyl-4-(methylthio)phenol methylcarbamate; 3-Methyl-4-methylthiophenyl N-methylcarbamate; 4-(methylthio)-m-Tolyl methylcarbamate; 4-(methylthio)-m-Tolyl methylcarbamic acid; Carbamic acid, methyl-, 3-methyl-4-(methylthio)phenyl ester; Carbamic acid, methyl-, 4-(methylthio)-m-tolyl ester; Carbamic acid, methyl-, 4-methylthio-m-tolyl ester; Phenol, 3-methyl-4-(methylthio)-, methylcarbamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0909

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(N)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-6-4-8(14-10(13)12-3)5-7(2)9(6)11/h4-5H,11H2,1-3H3,(H,12,13)

> <INCHI_KEY>
InChIKey=WUCVFDPUWPSAKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.082578202687056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.6685541470000003

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
194.2304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772495438125805

> <JCHEM_PKA_STRONGEST_BASIC>
3.5088512826885845

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
55.54660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-3,5-dimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0909

> <NAME>
4-Amino-3,5-xylyl methylcarbamate

> <CAS>
831-76-5

> <SYNONYMS>
4-Amino-3,5-dimethylphenol methylcarbamate (ester); 4-amino-3,5-Xylyl methylcarbamate; 4-amino-3,5-Xylyl methylcarbamic acid; Aminozectran; Methylcarbamic acid 4-amino-3,5-xylyl ester; Phenol, 4-amino-3,5-dimethyl-, methylcarbamate (ester)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 12 12  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0910

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClNO2/c1-10-8(11)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=WMMQJAQJAPXWDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.798282445192324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
185.024356212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorophenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.0746819986666667

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
185.608

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772023682436362

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
45.5686

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorophenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0910

> <NAME>
4-Chlorophenyl-N-methylcarbamate

> <CAS>
2620-53-3

> <SYNONYMS>
4-Chlorophenyl methylcarbamate; 4-Chlorophenyl-N-methylcarbamic acid; Carbamic acid, methyl-, 4-chlorophenyl ester; Carbamic acid, methyl-, P-chlorophenyl ester; Carbamic acid, methyl-, P-chlorophenyl ester (6ci,7ci,8ci); Mephenate; P-chlorophenyl methylcarbamate

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0911

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC1=CC=C(OC(=O)NC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2S/c1-3-14-9-6-4-8(5-7-9)13-10(12)11-2/h4-7H,3H2,1-2H3,(H,11,12)

> <INCHI_KEY>
InChIKey=OZJCQBUSEOVJOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.96873574965347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
211.066699355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(ethylsulfanyl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.351884451

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
211.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772040517640786

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.320499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(ethylsulfanyl)phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0911

> <NAME>
4-Ethylthiophenyl methylcarbamate

> <CAS>
18809-57-9

> <SYNONYMS>
4-(Ethylthio)phenol methylcarbamate; 4-Ethylthiophenyl methylcarbamic acid; Carbamic acid, methyl-, P-(ethylthio)phenyl ester; Carbamic acid, methyl-, P-(ethylthio)phenyl ester (7ci,8ci); EMPC; Methylcarbamic acid P-(ethylthio)phenyl ester; P-(ethylthio)phenyl methylcarbamate; Phenol, 4-(ethylthio)-, methylcarbamate; Toxamate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 17 17  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0912

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(N(C)C=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-8-5-10(17-12(16)13-3)6-9(2)11(8)14(4)7-15/h5-7H,1-4H3,(H,13,16)

> <INCHI_KEY>
InChIKey=YZLKSROUDATCQE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.11923121984308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl-4-(N-methylformamido)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.550557829

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
236.267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771992066777884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2776408991337926

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
64.33460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-4-(N-methylformamido)phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0912

> <NAME>
4-Methylformamido-3,5-xylyl methylcarbamate

> <CAS>
10233-94-0

> <SYNONYMS>
4-Methylformamido-3,5-xylyl methylcarbamic acid; Methylformamido zectran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 08251413512D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  4  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0914

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=C(Cl)C=C(C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c1-6-4-8(11)9(5-7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)

> <INCHI_KEY>
InChIKey=QRTXZGIQTYDABO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.59103115617942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
213.05565634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-2-chloro-4,5-dimethylphenoxy-N-methylmethanimidic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.638906857651651

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
213.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.371636040853668

> <JCHEM_PKA_STRONGEST_BASIC>
1.7272271441798672

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
56.172700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-2-chloro-4,5-dimethylphenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0914

> <NAME>
6-Chloro-3,4-xylyl methylcarbamate

> <CAS>
8063-85-2

> <SYNONYMS>
(2-chloro-4,5-dimethylphenyl) N-methylcarbamate

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 26 26  0  0  0  0            999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0916

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)ON=C(C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-

> <INCHI_KEY>
InChIKey=GMAUQNJOSOMMHI-JXAWBTAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.696677750759406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
399.128647683

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1255453026666666

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
399.528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5400043196802677

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
104.01859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0916

> <NAME>
Alanycarb

> <CAS>
83130-01-2

> <SYNONYMS>
Ethyl (3Z)-9-benzyl-3,7-dimethyl-6-oxo-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0919

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)O\N=C\C(C)(C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

> <INCHI_KEY>
InChIKey=QGLZXHRNAYXIBU-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.250250171327227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
190.077598392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[2-methyl-2-(methylsulfanyl)propylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.2756460736666664

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
190.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.331549936036655

> <JCHEM_PKA_STRONGEST_BASIC>
1.6313769925478783

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
49.95230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temik

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0919

> <NAME>
Aldicarb

> <CAS>
116-06-3

> <SYNONYMS>
Ambush; Carbamyl; Caswell No. 011A; N-methylcarbamoyloxime,2-methylthio-2-methylpropionaldehyde; RCRA waste no. P070; Sulfone aldoxycarb; Temic; Temik; Temik g

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Carbamate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0920

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)O\N=C\C(C)(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

> <INCHI_KEY>
InChIKey=YRRKLBAKDXSTNC-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.62557598669996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.067427636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(2-methanesulfonyl-2-methylpropylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.48100362533333335

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
222.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61338967687443

> <JCHEM_PKA_STRONGEST_BASIC>
0.6735598693550826

> <JCHEM_POLAR_SURFACE_AREA>
84.82999999999998

> <JCHEM_REFRACTIVITY>
51.19700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldicarb sulfone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0920

> <NAME>
Aldoxycarb

> <CAS>
1646-88-4

> <SYNONYMS>
2-Mesyl-2-methylpropionaldehyde O-methylcarbamoyloxime; Aldicarb-sulfone; Caswell No. 011AA; RCRA waste no. P203; Standak; Sulfocarb; Temik sulfone

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 20 20  0  0  0  0            999 V2000
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0921

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(N(CC=C)CC=C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)

> <INCHI_KEY>
InChIKey=FBEHFRAORPEGFH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.139819792822582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
274.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(prop-2-en-1-yl)amino]-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.068023606333334

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
274.3581

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772460543835905

> <JCHEM_PKA_STRONGEST_BASIC>
2.970203556115043

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
83.6002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyxycarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0921

> <NAME>
Allyxycarb

> <CAS>
6392-46-7

> <SYNONYMS>
3,5-Dimethyl-4-diallylaminophenyl-N-methylcarbamate; 3,5-Xylenol, 4-(diallylamino)-, methylcarbamate (ester); 4-(Diallylamino)-3,5-xylyl methylcarbamate; 4-Diallylamino-3,5-dimethylphenyl N-methylcarbamate; 4-Diallylamino-3,5-xylyl N-methylcarbamate; Apc (pesticide); Carbamic acid, methyl-, 4-(diallylamino)-3,5-xylyl ester; Caswell No. 283A; Hydrol; Hydrol (insecticide)

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0922

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(N(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

> <INCHI_KEY>
InChIKey=IMIDOCRTMDIQIJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.163044525329404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-3-methylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.0921025703333327

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MASS>
208.2569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772525106034504

> <JCHEM_PKA_STRONGEST_BASIC>
4.567856623378666

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
60.233599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0922

> <NAME>
Aminocarb

> <CAS>
2032-59-9

> <SYNONYMS>
(4-Dimethylamino-3-methyl-phenyl)N-methyl-carbamate; (4-Dimethylamino-3-methylphenyl) N-methylcarbamate; 3-Methyl-4-(Dimethylamino)phenyl methylcarbamate; 3-Methyl-4-dimethylaminophenyl methylcarbamate; 4-(Dimethylamino)-3-cresyl methylcarbamate; 4-(Dimethylamino)-3-methylphenol methyl carbamate; 4-(Dimethylamino)-3-methylphenol methyl carbamate (ester); 4-(Dimethylamino)-3-methylphenol methylcarbamate (ester); 4-(Dimethylamino)-3-methylphenyl methylcarbamate; 4-(dimethylamino)-3-methylphenyl N-methylcarbamate; 4-(Dimethylamino)-3-tolyl methylcarbamate; 4-(Dimethylamino)-m-tolyl methylcarbamate; 4-Dimethylamine m-cresyl methylcarbamate; 4-Dimethylamino- m-cresyl methylcarbamate; 4-Dimethylamino-3-cresyl methylcarbamate; 4-Dimethylamino-3-methylphenyl methylcarbamate; Aminocarbe; Carbamic acid, methyl-, 4-(dimethylamino)-m-tolyl ester; Carbamic acid, methyl-, 4-dimethylamino-m-tolyl ester; Caswell No. 360; m-Cresol, 4-(dimethylamino)-, methylcarbamate; m-Cresol, 4-(dimethylamino)-, methylcarbamate (ester); Matacil; Matacil 180D; Methylcarbamic acid 4-(dimethylamino)-m-tolyl ester; Mitacil; N-Methylcarbamate de 4-dimethylamino 3-methyl phenyle; Phenol, 4-(dimethylamino)-3-methyl-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 15 15  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0923

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=VGPYEHKOIGNJKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.664184296575485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
230.036127508

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(4-aminobenzenesulfonyl)carbamate

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.08375919917277991

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
230.241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.026856756369275

> <JCHEM_PKA_STRONGEST_BASIC>
2.0172938614072167

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
54.105800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asulam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0923

> <NAME>
Asulam

> <CAS>
3337-71-1

> <SYNONYMS>
4-Amino-benzolsulfonyl-methylcarbamat; Asilan; Asulfox f; Asulox; Asulox 40; Asulox f; Carbamic acid, ((4-aminophenyl)sulfonyl)-, methyl ester; Carbamic acid, 4-aminobenzenesulfonyl-, methyl ester; Carbamic acid, sulfanilyl-, methyl ester; Carbamic acid, [(4-aminophenyl)sulfonyl]-, methyl ester; Caswell No. 062A; Jonnix; Methyl ((4-aminophenyl)sulfonyl)carbamate; Methyl 4-aminophenylsulphonyl carbamate; Methyl 4-aminophenylsulphonylcarbamate; Methyl N-(4-aminobenzenesulfonyl)carbamate; Methyl N-(4-aminophenyl)sulfonylcarbamate; Methyl N-(4-aminophenylsulfonyl)carbamate; Methyl p-aminobenzenesulfonylcarbamate; Methyl sulfanilyl carbamate; Methyl sulfanilylcarbamate; Methyl sulphanilylcarbamate; Methyl [(4-aminophenyl)sulfonyl]carbamate; N-1-Methoxycarbonylsulfanilamide; N1-Methoxycarbonylsulfanilamide; Plakin; sodium [(4-aminophenyl)sulfonyl](methoxycarbonyl)azanide

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2393    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -0.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
T3D0924

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].COC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4S.Na/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1

> <INCHI_KEY>
InChIKey=PEXLHWBDBQUUOG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.664184296575485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.025897183

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H10N2NaO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium methyl N-(4-aminobenzenesulfonyl)carbamate

> <JCHEM_LOGP>
0.08375919917277991

> <JCHEM_MASS>
253.231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.026856756369275

> <JCHEM_PKA_STRONGEST_BASIC>
2.0172938614072167

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
54.105800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium asulam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0924

> <NAME>
Asulam, sodium salt

> <CAS>
2302-17-2

> <SYNONYMS>
Asulam sodium; Asulam-sodium; Asulox; Asulox, sodium salt; Carbamic acid, sulfanilyl-, methyl ester, monosodium salt; Caswell No. 062B; Methyl sulfanilylcarbamate, sodium salt; Sodium asulam; Sodium methyl ((4-aminophenyl)sulphonyl)carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 16 16  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0925

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC#CCOC(=O)NC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

> <INCHI_KEY>
InChIKey=MCOQHIWZJUDQIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.082118482874296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.001033951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorobut-2-yn-1-yl N-(3-chlorophenyl)carbamate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.572625834333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
258.101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.861888738622877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1540766912989158

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
65.25610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barban

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0925

> <NAME>
Barban

> <CAS>
101-27-9

> <SYNONYMS>
(3-Chlorophenyl)carbamic acid 4-chloro-2-butynyl ester; 2-Butyn-1-ol, 4-chloro-, m-chlorocarbanilate; 2-Butynyl-4-chloro-m-chlorocarbanilate; 4-Chloro-2-butynyl 3-chlorocarbanilate; 4-Chloro-2-butynyl 3-chlorophenylcarbamate; 4-Chloro-2-Butynyl m-chlorocarbanilate; 4-Chloro-2-butynyl m-chlorophenylcarbamate; 4-Chloro-2-butynyl meta-chlorocarbanilate; 4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate; 4-Chloro-2-butynyl-m-chlorocarbanilate; 4-Chloro-2-butynylm-chlorocarbanilate; 4-chlorobut-2-yn-1-yl (3-chlorophenyl)carbamate; 4-Chlorobut-2-ynyl 3-chlorophenylcarbamate; 4-Chlorobut-2-ynyl-m-chlorocarbanilate; Barbamate; Barbanate; Barbane; Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester; Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester; Carbin; Carbine; Carbyne; Caryne; Caswell No. 068; Chlorinat; Chloro-2-butynyl m-chlorocarbamate; Fisons B25; Karbin; m-Chlorocarbanilic acid, 4-chloro-2-butynyl ester; Neoban; RCRA waste no. U280

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 16 17  0  0  0  0            999 V2000
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0926

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

> <INCHI_KEY>
InChIKey=XEGGRYVFLWGFHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.588922021143787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-2H-1,3-benzodioxol-4-yl N-methylcarbamate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.5714663993333324

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
223.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763549012656238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.808915881652912

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
56.394800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendiocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0926

> <NAME>
Bendiocarb

> <CAS>
22781-23-3

> <SYNONYMS>
1,3-Benzodioxol-4-ol, 2,2-dimethyl-, methylcarbamate; 2,2-Dimethyl-1,3-benzdioxol-4-yl N-methylcarbamate; 2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; 2,2-Dimethyl-1,3-benzodioxol-4-yl methylcarbamate; 2,2-dimethyl-1,3-benzodioxole-N-methylcarbamate; 2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole; 2,2-Dimethylbenzo-1,3-dioxol-4-yl methylcarbamate; 2,3-Isopropylidene-dioxyphenyl methylcarbamate; 2,3-Isopropylidenedioxyphenyl methylcarbamate; Bencarbate; Bendiocarbamate; Bendiocarbe; Dycarb; Ficam; Ficam 80 W; FICAM 80W; Ficam b; Ficam d; Ficam plus; Ficam ulv; Ficam ulv' ul; Ficam w; Ficam z; Fisons NC 6897; FUAM; Garvox; Methylcarbamic acid 2,3-(isopropylidenedioxy)phenyl ester; Multamat; Multimet; Niomil; RCRA waste no. U278; Rotate; Sedox; Seedox; Seedox 80W; Seedox SC; Seedoxin; Tatoo; Tattoo; Turcam

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Insecticide; Carbamate; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 28 29  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779   -7.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -7.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
 19 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0927

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3

> <INCHI_KEY>
InChIKey=FYZBOYWSHKHDMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31528899955647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
410.18754277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-{[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl](propan-2-yl)amino}propanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.5047802913333337

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
410.528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.118435875043889

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
107.9119

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oncol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0927

> <NAME>
Benfuracarb

> <CAS>
82560-54-1

> <SYNONYMS>
Aminofuracarb; Caswell No. 349C; Furacon; N-(((((2,3-dihydro-2,2-Dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester; Oncol; Oncol 10G; Oncol 5G

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09051416302D          

 21 22  0  0  0  0            999 V2000
    2.0300    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 15  9  1  4  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  4  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0928

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN=C(O)N1C(N=C(O)OC)=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

> <INCHI_KEY>
InChIKey=RIOXQFHNBCKOKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.147726515768504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.137890462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-2-{[hydroxy(methoxy)methylidene]amino}-1H-1,3-benzodiazole-1-carboximidic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.675432968180298

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
290.3177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.890579877359658

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6065139072132073

> <JCHEM_PKA_STRONGEST_BASIC>
2.7610394248508414

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
79.487

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benomyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0928

> <NAME>
Benomyl

> <CAS>
17804-35-2

> <SYNONYMS>
1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat; 1-(N-Butylcarbamoyl)-2-(methoxy-carboxamido)-benzimidazol; Agrocit; Arbortrine; Arilate; BBC; Benex; Benlat; Benlate; Benlate 50; Benlate 50 W; Benlate 50W; Benomil; Benomyl 50W; Benomyl-imex; Benosan; BNM; Chinoin-fundazol; Du Pont 1991; Dupont 1991; Fibenzol; Fundasol; Fundazol; Fundazol 50WP; Fungicide 1991; Fungicide D-1991; Fungochrom; Kribenomy; Kribenomyl; MBCL; Methyl 1-(butylamino)carbonyl-1H-benzimidazol-2-ylcarbamate; Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate; Methyl 1-(butylcarbamoyl)-2-benzimidazolylcarbamate; Methyl 1-(butylcarbamoyl)benzimidazol-2-ylcarbamate; Methyl 1-[(butylamino)carbonyl]-1H-benzimidazol-2-ylcarbamate, 9CI; Methyl N-(1-butylcarbamoyl-2-benzimidazole)carbamate; Methyl [1-(butylcarbamoyl)-1H-benzimidazol-2-yl]carbamate; NS 02 (fungicide); Tersan 1991; Uzgen

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 26 27  0  0  0  0            999 V2000
    0.6900   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -6.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -5.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -6.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -7.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -5.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -6.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4058   -7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   -5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065   -5.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260   -4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6635   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885   -4.9025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2510   -5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260   -5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -6.2301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0930

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)C1=NC2=CC=C(F)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)

> <INCHI_KEY>
InChIKey=USRKFGIXLGKMKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34657728391781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.152240544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24FN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-(1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl)carbamate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.586369774333332

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
381.465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.23661922683712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.140264012733171

> <JCHEM_PKA_STRONGEST_BASIC>
1.5961246588009128

> <JCHEM_POLAR_SURFACE_AREA>
80.32

> <JCHEM_REFRACTIVITY>
96.16720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl N-(1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0930

> <NAME>
Benthiavalicarb-isopropyl

> <CAS>
177406-68-7

> <SYNONYMS>
1-methylethyl N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamate; isopropyl [(S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 10151420142D          

 16 16  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14  3  1  4  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0935

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(CC)C1=CC(OC(O)=NC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2/c1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h6-10H,4-5H2,1-3H3,(H,14,15)

> <INCHI_KEY>
InChIKey=SMSFWBAOKCZZBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.879089857386365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
221.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-3-(pentan-3-yl)phenoxymethanimidic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.069666173200425

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
221.2955

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2945172847960755

> <JCHEM_PKA_STRONGEST_BASIC>
2.730328180989634

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
64.67830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-1-3-(pentan-3-yl)phenoxymethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0935

> <NAME>
3-(1-Ethylpropyl)phenyl methylcarbamate

> <CAS>
672-04-8

> <SYNONYMS>
3-(1-Ethylpropyl)phenyl methylcarbamic acid; Bufencarb; BUX; Bux-ten; Carbamic acid, methyl-, m-(1-ethylpropyl)phenyl ester; m-(1-Ethylpropyl)phenyl methylcarbamate; Metalcamat; Metalkamate; Phenol, 3-(1-ethylpropyl)-, methylcarbamate; Phenol, m-(1-ethylpropyl)-, methylcarbamate (8CI)

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0086

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHI_KEY>
InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.377097619809525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.924947839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3Cl3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trichlorophenol

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.4818145233333335

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
197.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.99139224733549

> <JCHEM_PKA_STRONGEST_BASIC>
-7.7957789662152175

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.4533

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trichlorophenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0086

> <NAME>
2,4,6-Trichlorophenol

> <CAS>
88-06-2

> <SYNONYMS>
1,3,5-Trichloro-2-hydroxybenzene; 1,3,5-Trichlorophenol; 2,4,6-TCP; 2,4,6-Trichloro-2-hydroxybenzene; Dowcide 2S; Dowicide 2S; Phenachlor; Phenaclor; Trichloro-2-hydroxybenzene; Trichloro-2-hydroxybenzene, 2,4,6-Trichlorophenol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0938

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C(C)C(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+

> <INCHI_KEY>
InChIKey=CTJBHIROCMPUKL-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.51747244103996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.067427636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methanesulfonylbutan-2-ylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.4255277363333335

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
222.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.608121053451367

> <JCHEM_PKA_STRONGEST_BASIC>
0.3736785468275827

> <JCHEM_POLAR_SURFACE_AREA>
84.82999999999998

> <JCHEM_REFRACTIVITY>
50.96020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plant pin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0938

> <NAME>
Butoxycarboxim

> <CAS>
34681-23-7

> <SYNONYMS>
2-Butanone, 3-methylsulfonyl-, O-(N-methylcarbamoyl)oxime; 3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime; 3-(Sulfonyl)-O-((methylamino)carbonyl)oxime-2-butanone; 3-Mesylbutanone O-methylcarbamoyloxime; 3-Methylsulfonylbutanone O-methylcarbamoyloxime; 3-Methylsulphonylbutanone O-methylcarbamoyloxime; Butoxycarboxime; Caswell No. 120A; N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine; Plant pin

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0939

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(C)C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)

> <INCHI_KEY>
InChIKey=FNAAOMSRAVKQGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66154007605103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
213.05565634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-3,4-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.101524777333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
213.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.767332662541968

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.651

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-3,4-dimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0939

> <NAME>
Carbanolate

> <CAS>
671-04-5

> <SYNONYMS>
2-Chloro-4,5-dimethylphenol methyl carbamate; 2-Chloro-4,5-dimethylphenol methylcarbamate; 2-Chloro-4,5-dimethylphenyl methylcarbamate; 2-Chloro-4,5-dimethylphenyl N-methylcarbamate; 2-Chloro-4,5-dimethylphenyl-N-methylcarbamate; 2-Chloro-4,5-xylyl N-methylcarbamate; 3,4-Dimethyl-6-chlorophenyl N-methylcarbamate; 6-Chloro-3,4-dimethylphenyl N-methylcarbamate; 6-Chloro-3,4-xylenyl N-methylcarbamate; 6-Chloro-3,4-xylyl methylcarbamate; 6-Chloro-3,4-xylyl N-methylcarbamate; Banol; Banol tuco sok; Carbamic acid, methyl-, (2-chloro-4,5-dimethyl)phenyl ester; Carbamic acid, methyl-, 2-chloro-4,5-xylyl ester; Carbamic acid, methyl-, 6-chloro-3,4-xylyl ester; Carbanolic acid; Chloroxylam; Phenol, 2-chloro-4,5-dimethyl-, methyl carbamate; Phenol, 2-chloro-4,5-dimethyl-, methylcarbamate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 15 16  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0940

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=CVXBEEMKQHEXEN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.122858553244573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
201.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalen-1-yl N-methylcarbamate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4601140790000002

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
201.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770016867840848

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
57.214000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbaryl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0940

> <NAME>
Carbaril

> <CAS>
63-25-2

> <SYNONYMS>
1-Naphthalenol methylcarbamate; 1-Naphthalenol, methylcarbamate; 1-Naphthalenyl methylcarbamate; 1-Naphthol N-methylcarbamate; 1-Naphthyl methylcarbamate; 1-Naphthyl N-methylcarbamate; 1-Naphthyl N-methylcarbamateacid O,O-diethyl ester; 18, Concentrat VO; a-naftyl-n-methylkarbamat; a-naphthalenyl methylcarbamate; a-naphthyl methylcarbamate; a-naphthyl n-methylcarbamate; Alpha-naphthalenyl methylcarbamate; Alpha-naphthyl methylcarbamate; Alpha-naphthyl n-methylcarbamate; alpha.Naftyl-n-methylkarbamat; alpha.Naphthalenyl methylcarbamate; alpha.Naphthyl methylcarbamate; alpha.Naphthyl n-methylcarbamate; Antigale; Arilat; Arilate; Arylam; Atoxan; Avicopharma brand of carbaril; Bercema NMC50; Bug master; Caprolin; Carbamic acid, methyl-, naphthalenyl ester; Carbamic acid, N-methyl,1-naphthyl ester; Carbamic-14C acid, methyl-, 1-naphthyl ester; Carbamine; Carbaril avicopharma brand; Carbaril biov brand; Carbaril coophavet brand; Carbaril intraveno brand; Carbaril mavlab brand; Carbaril novartis brand; Carbaril ornis brand; Carbaril sanofi brand; Carbaril sogeval brand; Carbaril virbac brand; Carbaril vtoquinol brand; Carbarilo; Carbarilum; Carbaryl; Carbaryl (sevin); Carbaryl solution; Carbaryl, Manganese (2+) Salt; Carbaryl, Nickel (2+) Salt; Carbatox; Carbatox 75; Carbatox-60; Carbatox-75; Carbavur; Carbomate; Carbyl; Carpolin; Carylderm; Caswell No. 160; Cekubaryl; Clinicide; Compound 7744; Concentrat VO 18; Coophavet brand of carbaril; Crag sevin; Crunch; David veterinary laboratories brand of carbaril; Denapon; Derbac; Devicarb; Dicarbam; Dicarbament 23,969; Dog net insecticide poudre; Dog-net insecticide poudre; Dognet insecticide poudre; Dyna-carbyl; Experimental Insecticide 7744; Fido's free itch; Fido's free-itch; Fido's freeitch; Flea and tick powder; G wizz; Gamonil; Gwizz; Hexavin; Insecticide moureau, poudre; Insecticide vetoquinol, poudre; Intraveno brand of carbaril; Joseph LYDDY; Karbaryl; Karbaspray; Karbatox; Karbatox 75; Karbatox zawiesinowy; Karbosep; Kid pest project (carbaryl) (see also carbaryl); Mavlab brand of carbaril; Menaphtam; Methylcarbamat of e 1-naphthol; Methylcarbamate 1-naphthalenol; Methylcarbamate 1-naphthol; Methylcarbamate, 1-naphthalenol; Methylcarbamic acid, 1-naphthyl ester; Microcarb; Monsur; Moureau, poudre insecticide; Mugan; Murvin; Murvin 85; N-methyl naphthylcarbamate; N-methyl-.alpha.-naphthylcarbamate; N-methyl-.alpha.-naphthylurethan; N-Methyl-1-naphthyl carbamate; N-methyl-a-naphthylcarbamate; N-methyl-a-naphthylurethan; N-methyl-alpha-naphthylcarbamate; N-methyl-alpha-naphthylurethan; NAC; naphthalen-1-yl methylcarbamate; Naphthalenol, methylcarbamate; Naphthyl n-methylcarbamate; Noflo 5 vet; Novartis brand of carbaril; O-(1-Naphthyl)-N-methylcarbamat; Occoxil; Olititox; Oltitox; Ornis brand of carbaril; Panam; Pomex; Poudre insecticide moureau; Poudre insecticide vetoquinol; Poutic; Prosevor 85; Ravyon; Rylam; Sanofi brand of carbaril; Savit; Seffein; Septene; Sevimol; Sevin; Sevin (carbaryl); Sevin 4; Sevin brand SL; Sewin; Skatta tick flea louse powder; Sogeval brand of carbaril; SOK; Suleo; Tercyl; Thinsec; Tigal; Tolyspaz; Tomado; Tornado; Toxan; Tricarnam; Union Carbide 7,744; Vetoquinol, poudre insecticide; Vetox; Vioxan; Virbac brand of carbaril; VO 18, Concentrat; Wasp destroyer

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Pollutant; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 19 19  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0941

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O6S/c1-17-9(13)11-7-3-5-8(6-4-7)19(15,16)12-10(14)18-2/h3-6H,1-2H3,(H,11,13)(H,12,14)

> <INCHI_KEY>
InChIKey=ZTFLDKYLDUZSMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.753240278250438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
288.041606816

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{4-[(methoxycarbonyl)amino]benzenesulfonyl}carbamate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.0441775306666672

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
288.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.717629788209084

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9565244799741466

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4525630808237366

> <JCHEM_POLAR_SURFACE_AREA>
110.8

> <JCHEM_REFRACTIVITY>
65.89200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{4-[(methoxycarbonyl)amino]benzenesulfonyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0941

> <NAME>
Carbasulam

> <CAS>
1773-37-1

> <SYNONYMS>
Acetylasulam; Caswell No. 573I

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 08251413512D          

 14 15  0  0  0  0            999 V2000
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  4  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0942

> <DATABASE_NAME>
t3db

> <SMILES>
COC(O)=NC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

> <INCHI_KEY>
InChIKey=TWFZGCMQGLPBSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.254715487899574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
191.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1H-1,3-benzodiazol-2-yl)methoxycarboximidic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.30605201121832

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
191.1867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.152280750488032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6626492237242787

> <JCHEM_PKA_STRONGEST_BASIC>
2.2143960646925764

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
51.9524

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
custos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0942

> <NAME>
Carbendazim

> <CAS>
10605-21-7

> <SYNONYMS>
1H-Benzimidazol-2-yl-carbamic acid, methyl ester; 1H-Benzimidazol-2-ylcarbamic acid methyl ester; 1H-Benzimidazol-2-ylcarbamic acid, methyl ester; 1H-Benzimidazole-2-carbamic acid, methyl ester; 2-(Carbomethoxyamino)benzimidazole; 2-(Methoxy-carbonylamino)-benzimidazol; 2-(Methoxycarbamoyl)benzimidazole; 2-(Methoxycarbonylamino)-benzimidazole; 2-(Methoxycarbonylamino)benzimidazole; 2-(Methoxycarboxamido)benzimidazole; 2-Benzimidazolecarbamic acid, methyl ester; 2-Bezimidazolecarbamic acid methyl ester; 2-MBC; 2-Methyl benzimidazolecarbamate; 2-[(Methoxycarbonyl)amino]benzimidazole; A 118 (Pesticide); Agrizim; Antibac MF; Battal; Bavistan; Bavistin; Bavistin 25SD; Bavistin 3460; Bavistin 50SD; Bavistin FL; Bavistine; BCM; BCM (fungicide); Bengard; Benzimidazole carbamate de methyle; Benzimidazole-2-carbamic acid, methyl ester; Benzimidazolecarbamate methyl ester; Benzimidazolecarbamic; Bercema-bitosen; Bitosen; BMC; BMC?; BMK; BMK (fungicide); Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester; Carbamic acid, 1H-benzimidazolyl-, methyl ester; Carbamic acid, N-1H-benzimidazol-2-yl-, methyl ester; Carben VL; Carbendazime; Carbendazin; Carbendazine; Carbendazol; Carbendazol, JMAF; Carbendazole; Carbendazym; Carbendazyme; Custos; Delsene; Delsene 10; Derosal; Derosal 60PM; Equitdazin; Falicarben; Funaben; Funaben 3; Funaben 50; Fungisol; Fungoxan; Garbenda; Ipo y; Jkatein; Jkstein; Karben; Karben flo stefes; Karben stefes flo; Kemdazin; Kid pest project (carbendazim) (see also carbendazim); Kolfugo; Kolfugo 25 FW; Kolfugo 25FW; Kolfugo extra; MBC; Mecarzole; Medamine; Mekarzole; Methoxybenzimidazole-2-carbamic acid; Methyl 1H-benzimidazol-2-ylcarbamate; Methyl 1H-benzimidazol-2-ylcarbamate (9CI); Methyl 1H-benzimidazol-2-ylcarbamate, 9CI; Methyl 1H-benzimidazole-2-carbamate; Methyl 1H-benzimidazolylcarbamate; Methyl 2-benzimidazil carbamate; Methyl 2-benzimidazolecarbamate; Methyl 2-benzimidazolylcarbamate; Methyl benzimidazol-2-ylcarbamate; Methyl benzimidazolecarbamate; Methyl benzimidazolylcarbamate; Methyl N-2-benzimidazolecarbamate; Methyl-2-benzimidazole carbamate; Methyl-N-(2-benzimidazolyl)carbamate; Methylbenzimidazole-2-ylcarbamate; MYCO; Olgin; Olgin (fungicide); Pillarstin; Preparation G 665; Preventol BCM; Protek; Sarfun; SPIN; Spin (pesticide); Stein; Stempor; Subeej; Supercarb; Thicoper; Triticol; Zhiweiling

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Food Toxin; Metabolite; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 17 17  0  0  0  0            999 V2000
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0943

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
InChIKey=AMRQXHFXNZFDCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.038188843159325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
236.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(ethylcarbamoyl)ethyl N-phenylcarbamate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6505362766666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
236.267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.06280493304343

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.00311125023201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9773487445434794

> <JCHEM_POLAR_SURFACE_AREA>
67.42999999999999

> <JCHEM_REFRACTIVITY>
64.59060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbetamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0943

> <NAME>
Carbetamide

> <CAS>
16118-49-3

> <SYNONYMS>
(Phenylcarbamoyloxy)-2-N-ethylpropionamide; (R)-N-Ethyl-2-(((phenylamino)carbonyl)oxy)propanamide; 1-(Ethylcarbamoyl)ethyl phenylcarbamate; 2-(Ethylamino)-1-methyl-2-oxoethyl phenylcarbamate; 2-Phenyl-carbamoyloxy-N-aethyl-propionamid; Carbetamex; Carbetamid; Carbethamide; D-(-)-1-(Ethylcarbamoyl)ethyl phenylcarbamate; D-n-ethylacetamide carbanilate; D-n-ethyllactamide carbanilate; D-n-ethyllactamide carbanilate (ester); Legurame; N-Phenyl-1-(ethylcarbamoyl-1)-ethylcarbamate, D isomer

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09051416302D          

 16 17  0  0  0  0            999 V2000
    0.6818    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  4  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0944

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

> <INCHI_KEY>
InChIKey=DUEPRVBVGDRKAG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.279981980661212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
221.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.6230080726895824

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
221.2524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7807759066273388

> <JCHEM_PKA_STRONGEST_BASIC>
2.16441420910067

> <JCHEM_POLAR_SURFACE_AREA>
51.05000000000001

> <JCHEM_REFRACTIVITY>
60.115300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furadan 4F

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0944

> <NAME>
Carbofuran

> <CAS>
1563-66-2

> <SYNONYMS>
2, 3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate; 2, 3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamate; 2,2-Dimethyl-2,2-dihydrobenzofuranyl-7 N-methylcarbamate; 2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate; 2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate; 2,2-Dimethyl-2,3-dihydrobenzoduranyl-7-N-methylcarbamate; 2,2-Dimethyl-7-coumaranyl N-methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranol N-methylcarbamate; 2,3-DIHYDRO-2,2-DIMETHYL-7-BENZOFURANOL, METHYLCARBAMATE; 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate; 2,3-Dihydro-2,2-dimethyl-7-benzofuranyl methylcarbamate, 9CI; 2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate; 2,3-Dihydro-2,2-dimethylbenzofuranyl-7-N-methylcarbamate; 7-Benzofurano, 2,3-dihydro-2,2-dimethyl, methylcarbamate; 7-Benzofuranol, 2,3-dihydro-2,2-dimethyl-, methylcarbamate; Bay 70143; Brifur; Carbodan; Carbofuran (pesticide/fertilizer mixture); Carbofuran mixture; Carbofurane; Chinufur; Crisfuran; Curaterr; FMC 10242; Furacarb; Furadan; Furadan 3G; Furadan 4f; Furadan 75 WP; Furadan g; Furadane; Furodan; Karbofuranu; Kenofuran; NEX; Niagaral 242; Pillarfuran; Rampart; Sipcam UK carbosip 5G; Tripart nex; Yaltox

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Insecticide; Carbamate; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 14 14  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0946

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=NOC(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3/c1-9(2,3)6-5-7(11-14-6)10-8(12)13-4/h5H,1-4H3,(H,10,11,12)

> <INCHI_KEY>
InChIKey=ZGUYPJJFHYFLBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87940438929799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.2543076433333336

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
198.2191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.404184375236277

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1112307845626708

> <JCHEM_POLAR_SURFACE_AREA>
64.36

> <JCHEM_REFRACTIVITY>
52.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0946

> <NAME>
Carboxazole

> <CAS>
55808-13-4

> <SYNONYMS>
Methyl 5-tert-Butyl-1,2-oxazol-3-ylcarbamate; Methyl [5-(1,1-Dimethylethyl)-3-isoxazolyl]carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 15 15  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0947

> <DATABASE_NAME>
t3db

> <SMILES>
CC(OC(=O)NC1=CC=CC(Cl)=C1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)

> <INCHI_KEY>
InChIKey=ULBXWWGWDPVHAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.44713566147764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.040006276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
but-3-yn-2-yl N-(3-chlorophenyl)carbamate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.0789500663333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
223.656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.851696940217643

> <JCHEM_PKA_STRONGEST_BASIC>
-1.167098840756223

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
59.34840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorbufam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0947

> <NAME>
Chlorbufam

> <CAS>
1967-16-4

> <SYNONYMS>
1-Butyn-3-yl m-chlorophenylcarbamate; 1-Methyl-2-propynyl 3-chlorophenylcarbamate; 1-Methyl-2-propynyl m-chlorocarbanilate; 1-Methyl-2-propynyl m-chlorophenylcarbamate; 1-Methyl-2-propynyl N-(3-chlorophenyl)carbamate; 1-Methylprop-2-ynyl 3-chlorocarbanilate; 1-Methylprop-2-ynyl 3-chlorophenylcarbamate; 1-Methylpropynyl 3-chlorophenylcarbamate; 1-Methylpropynyl ester OF 3-chlorophenylcarbamic acid; 3-Butyn-2-ol, m-chlorocarbanilate; 3-Butynyl-m-chlorocarbanilate; 3-Chlorophenylcarbamic acid 1-methylpropynyl ester; 3-Chlorphenyl-carbamidsaure-butin-(1)-yl(3)-ester; BICP; BIPC; Bipc (the herbicide); Butyn-1-ol-3-ester OF m-chlorophenylcarbamic acid; Carbamic acid, (3-chlorophenyl)-, 1-methyl-2-propynyl ester; Carbanilic acid, m-chloro-, 1-methyl-2-propynyl ester; Caswell No. 575A; Chlorbufame; Chlorbupham; Chlorobufam; Grisemin; Grisin; Isobutinyl-N-(3-chlorphenyl)-carbamat

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  4   8   1   9  -1  11   1  12  -1
M  END
> <DATABASE_ID>
T3D0087

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <INCHI_KEY>
InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.476199987585646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
184.012021248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dinitrophenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.549648873

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
184.1064

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035165331985295

> <JCHEM_PKA_STRONGEST_BASIC>
-7.796771782423179

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
42.6883

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitrophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0087

> <NAME>
2,4-Dinitrophenol

> <CAS>
51-28-5

> <SYNONYMS>
1'alpha-2,4-Dinitrophenol; 1-Hydroxy-2,4-dinitrobenzene; 2,4 Dinitrophenol; 2,4-DNP; Aldifen; Alpha-dinitrophenol; Alpha.-dinitrophenol; Dinitra; Dinitrophenol; Dinofan; DNF; DNP; Fenoxyl; Fenoxyl carbon N; Maroxol-50; NIN; Nitro kleenup; Osmoplastic-R; Osmotox-plus; Solfo black; Tertrosulfur black PB; Tertrosulfur PBR; Tertrosulphur black PB; Tertrosulphur PBR

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pesticide; Nitrite; Pollutant; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 17 17  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0950

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC=C1OC(CCl)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)

> <INCHI_KEY>
InChIKey=PITWUHDDNUVBPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.843063369085943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
259.061135648

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chloro-1-methoxyethoxy)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.2563584626666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
259.686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764055716669755

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237211687515602

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
62.35140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cloethocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0950

> <NAME>
Cloethocarb

> <CAS>
51487-69-5

> <SYNONYMS>
2-(2-Chloro-1-methoxyethoxy)phenol methylcarbamate; 2-(2-Chloro-1-methoxyethoxy)phenyl methylcarbamate; 2-(2-Chloro-1-methoxyethoxy)phenyl methylcarbamate (9CI); Lance; o-(2-Chloro-1-methoxyethoxy)phenyl methylcarbamate; Phenol, 2-(2-chloro-1-methoxyethoxy)-, methylcarbamate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
   -1.8414   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0951

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC(=O)N(CC)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

> <INCHI_KEY>
InChIKey=DFCAFRGABIXSDS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38061835273314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
215.134384989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H21NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-N-ethyl(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.2000929229999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
215.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
62.739200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0951

> <NAME>
Cycloate

> <CAS>
1134-23-2

> <SYNONYMS>
Carbamic acid, cyclohexylethylthio-, S-ethyl ester; Carbamothioic acid, cyclohexylethyl-, S-ethyl ester; Caswell No. 432A; cycloate; Cyclohexanecarbamic acid, N-ethylthio-, S-ethyl ester; cycloic acid; Ethyl cyclohexylethylthiocarbamate; Etsan; Eurex; Hexylthiocarbam; Ro-neet; Ro-Neet 10G; Ro-Neet 6-E; Ro-neet e; Ronit; S-ethyl (cyclohexyl)ethylthiocarbamate; S-ethyl cyclohexyl(ethyl)thiocarbamate; S-ethyl cyclohexylethylcarbamothioate; S-Ethyl cyclohexylethylcarbamothioate (8CI); S-Ethyl cyclohexylethylcarbamothioate (8CI)(9CI); S-ethyl cyclohexylethylthiocarbamate; S-ethyl n-cyclohexyl-n-ethyl(thiocarbamate); S-ethyl n-cyclohexyl-n-ethylthiocarbamate; S-ethyl n-cyclohexylthiocarbamate; S-ethyl n-ethyl n-cyclohexylthiolcarbamate; S-ethyl n-ethyl-n-cyclohexylthiocarbamate; S-ethyl n-ethyl-n-cyclohexylthiolcarbamate; S-ethyl n-ethylcyclohexanecarbamothioate; S-ethyl n-ethylthiocyclohexanecarbamate; S-ethylethylcyclohexylthiocarbamate; Sabet

> <TYPES>
Organic Compound; Amine; Ether; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 24 25  0  0  0  0            999 V2000
   -0.9910   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    0.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0952

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=NC2=CC=CC=C2N1C(=O)NCCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23)

> <INCHI_KEY>
InChIKey=MKZGVGOBXZJKGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69066435411284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
329.148789499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{1-[(5-cyanopentyl)carbamoyl]-1H-1,3-benzodiazol-2-yl}carbamate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9614385950000002

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
329.3538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.968058901169197

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.455368566888747

> <JCHEM_PKA_STRONGEST_BASIC>
0.23130143884790055

> <JCHEM_POLAR_SURFACE_AREA>
109.03999999999999

> <JCHEM_REFRACTIVITY>
87.49239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{1-[(5-cyanopentyl)carbamoyl]-1,3-benzodiazol-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0952

> <NAME>
Cypendazole

> <CAS>
28559-00-4

> <SYNONYMS>
Cypendazol; Methyl 1-(5-cyanopentylcarbamoyl)benzimidazol-2-ylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Nitrile; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205382D          

 21 22  0  0  0  0            999 V2000
    5.6400   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4979   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2124   -5.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9269   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0703   -6.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7847   -4.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992   -5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2529   -4.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6299   -5.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6299   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8049   -6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3924   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5855   -6.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0953

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCCOCCOC(=O)NC1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O4/c1-2-19-7-8-20-9-10-21-14(18)17-13-15-11-5-3-4-6-12(11)16-13/h3-6H,2,7-10H2,1H3,(H2,15,16,17,18)

> <INCHI_KEY>
InChIKey=DNBMPXLFKQCOBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.692701545542707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
293.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-ethoxyethoxy)ethyl N-(1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.0636124453333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
293.3184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.934221571690838

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.698226958344222

> <JCHEM_PKA_STRONGEST_BASIC>
4.276763944266245

> <JCHEM_POLAR_SURFACE_AREA>
85.47

> <JCHEM_REFRACTIVITY>
77.76400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-ethoxyethoxy)ethyl N-(1H-1,3-benzodiazol-2-yl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0953

> <NAME>
Debacarb

> <CAS>
62732-91-6

> <SYNONYMS>
2-(2-Ethoxyethoxy)ethyl 1H-benzimidazol-2-ylcarbamate; 2-(2-Ethoxyethoxy)ethyl 2-benzimidazole carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 15 16  0  0  0  0            999 V2000
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0954

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO3/c1-7-6-8-4-3-5-9(10(8)14-7)15-11(13)12-2/h3-5,7H,6H2,1-2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=JTBBRGSSVACAJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.781211956876604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.7694295876666666

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
207.2258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764048454528403

> <JCHEM_PKA_STRONGEST_BASIC>
-4.937193136605046

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
54.955400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decarbofuran

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0954

> <NAME>
Decarbofuran

> <CAS>
1563-67-3

> <SYNONYMS>
2,3-Dihydro-2-methyl-7-benzofuranol methylcarbamate; 2,3-Dihydro-2-methyl-7-benzofuranyl methylcarbamate; 7-Benzofuranol, 2,3-dihydro-2-methyl-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 10151420142D          

 22 23  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  4  0  0  0
 17 16  2  0  0  0  0
 18 13  1  4  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0955

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(O)=NC1=CC(OC(O)=NC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19)

> <INCHI_KEY>
InChIKey=WZJZMXBKUWKXTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.641078525707933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
5.1238619

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
300.3092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6707477087900537

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8684134105764945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.686387994019719

> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001

> <JCHEM_REFRACTIVITY>
85.33650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-3-{[ethoxy(hydroxy)methylidene]amino}phenoxy-N-phenylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0955

> <NAME>
Desmedipham

> <CAS>
13684-56-5

> <SYNONYMS>
3-((Ethoxycarbonyl)amino)phenyl phenylcarbamate; 3-Ethoxycarbonylaminophenyl-N-phenylcarbamate; Bentanex; Betamix; Betanal; Betanal am; Betanex; Carbamic acid, phenylcarbamoyloxyphenyl-, ethyl ester; Carbanilic acid, m-carbaniloyloxy-, ethyl ester; Caswell No. 447AAA; Ethyl (3-(((phenylamino)carbonyl)oxy)phenyl)carbamate; Ethyl 3'-phenylcarbamoyloxycarbanilate; Ethyl 3-phenylcarbamoyloxyphenylcarbamate; Ethyl m-hydroxycarbanilate carbanilate; Ethyl m-hydroxycarbanilate carbanilate (ester); Ethyl meta-hydroxycarbanilate carbanilate; Ethyl N-[3-(N'-phenylcarbamoyloxy)phenyl]carbamate; Ethyl N-[3-(N-phenylcarbamoyloxy)phenyl]carbamate; Ethyl phenylcarbamoyloxyphenylcarbamate; Ethyl-3-phenylcarbamoyloxyphenylcarbamate; Synbetan d; [3-(ethoxycarbonylamino) phenyl] phenylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 15 14  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0956

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(C)C)C(=O)SC\C(Cl)=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-

> <INCHI_KEY>
InChIKey=SPANOECCGNXGNR-UITAMQMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.663363648236103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.040790275

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17Cl2NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(propan-2-yl){[(2Z)-2,3-dichloroprop-2-en-1-yl]sulfanyl}formamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.363275429999999

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
270.219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
69.3971

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diisopropyl{[(2Z)-2,3-dichloroprop-2-en-1-yl]sulfanyl}formamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0956

> <NAME>
Di-allate

> <CAS>
2303-16-4

> <SYNONYMS>
2,3-DCDT; 2,3-Dichlorallyl-N,N-(diisopropyl)-thiocarbamate; 2,3-Dichloro-2-propene-1-thiol, diisopropylcarbamate; 2,3-Dichloro-2-Propene-1-Thiol, S-2,3-Diisopropyl carbamate; 2,3-Dichloroallyl Diisopropylthiocarbamate; 2,3-Dichloroallyl N,N-diisopropylthiolcar bamate; 2,3-Dichloroallyl N,N-diisopropylthiolcarbamate; 2-Propene-1-thiol, 2,3-dichloro-, diisopropylcarbamate; Avadex; Avadex I; Avadex II; Caswell No. 299; Cis-diallate; DATC; DCDT; Di-allic acid; Di-isopropylthiolocarbamate de S-(2,3-dichloro allyle); Diallaat; Diallat; Diallate; Dichloroallyl dIIsopropylthiocarbamate; Diisopropylthiocarbamic acid, S-(2,3-dichloroallyl) ester; Propene-1-thiol, 2,3-dichloro-, diisopropylcarbamate; Pyradex; RCRA waste no. U062; Rcra waste number U062; S-(2,3-Dichlor-allyl)-N,N-diisopropyl-monothiocarbamaat; S-(2,3-Dichloro-allil)-N,N-diisopropil-monotiocarbammato; S-(2,3-Dichloroallyl) diisopropyl-thiocarbamate; S-(2,3-Dichloroallyl) Diisopropylthiocarbamate; S-2,3-Dichloroallyl diisopropylthiocarbamate; S-2,3-Dichloroallyl N,N-diisopropylthiolcarbamate; S-[(2Z)-2,3-Dichloro-2-propenyl] diisopropylthiocarbamate; S-[2,3-dichloroprop-2-en-1-yl] diisopropylthiocarbamate

> <TYPES>
Organic Compound; Organochloride; Ether; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0957

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OCC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=DSVOTYIOPGIVPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.096998185718014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.001033951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,4-dichlorophenyl)methyl N-methylcarbamate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.7452413436666667

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
234.079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.963278427477466

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.20840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dichlorophenyl)methyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0957

> <NAME>
Dichlormate

> <CAS>
1966-58-1

> <SYNONYMS>
3,4-Dichlorobenzyl methylcarbamate; 3,4-Dichlorobenzyl N-methylcarbamate; 3,4-Sirmate; Benzenemethanol, 3,4-dichloro-, methylcarbamate; Carbamic acid, methyl-, 3,4-dichlorobenzyl ester; Carbamic acid, N-methyl-, 3,4-dichlorobenzyl ester; Caswell No. 298A; Caswell No. 301A; Dichlormic acid; Methylcarbamate 3,4-dichlorobenzyl Ester; N-Methylcarbamic acid 3,4-dichlorobenzyl ester; Rowmate; Sirmate; Sirmate 4e

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0088

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCOCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

> <INCHI_KEY>
InChIKey=ZNSMNVMLTJELDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.653256175558809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
141.995220292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8Cl2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2-(2-chloroethoxy)ethane

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.453529123

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
143.012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1392444372325405

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
31.699099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BCEE

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0088

> <NAME>
Bis(2-chloroethyl) ether

> <CAS>
111-44-4

> <SYNONYMS>
1,1'-Oxybis(2-chloro)ethane; 1,1'-Oxybis(2-chloroethane); 1,5-Dichloro-3-oxapentane; 1-Chloro-2-(.beta.-chloroethoxy)ethane; 1-Chloro-2-(2-chloroethoxy)ethane; 1-Chloro-2-(b-chloroethoxy)ethane; 1-Chloro-2-(beta-chloroethoxy)ethane; 2, 2'-Dichlorodiethyl ether; 2,2'-Dichlorethyl ether; 2,2'-Dichlorodiethyl ether; 2,2'-Dichlorodiethyl oxide; 2,2'-dichlorodiethylether; 2,2'-Dichloroethyl ether; 2-Chloroethyl ether; b,b'-dichlorodiethyl ether; b,b'-dichloroethyl ether; b,b-dichlorodiethyl ether; Beta ,beta'-dichlorodiethyl ether; Beta,beta'-dichlorodiethyl ether; Beta,beta-dichlorodiethyl ether; Beta,beta-dichloroethyl ether; Beta-chloroethyl ether; Bis(.beta.-chloroethyl) ether; Bis(2-chloroethyl)ether; Bis(b-chloroethyl) ether; Bis(beta-chloroethyl) ether; Bis(chloro-2-ethyl) oxide; Bis(chloroethyl) ether; Bis(chloroethyl)ether; Bis(chloroethyl)ether (bcee); Bis-2-chloroethylether; Chlorex; Chloroethyl ether; Clorex; Di(.beta.-chloroethyl) ether; Di(2-chloroethyl) ether; Di(b-chloroethyl) ether; Di(beta-chloroethyl)ether; Di(chloroethyl) oxide; Dichlorodiethyl ether; Dichloroether; Dichloroethyl ether; Dichloroethyl oxide; Dicholoroethyl ether; Diethylene glycol dichloride; Oxybis(2-chloroethane); S-dichloroethyl ether; SYM-dichloroethyl ether

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Pesticide; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 19 19  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0959

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)

> <INCHI_KEY>
InChIKey=LNJNFVJKDJYTEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.242710008383774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
267.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-(3,4-diethoxyphenyl)carbamate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.001903676666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
267.3208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.098443175964576

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8913942005659905

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
74.13560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl N-(3,4-diethoxyphenyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0959

> <NAME>
Diethofencarb

> <CAS>
87130-20-9

> <SYNONYMS>
1-Methylethyl (3,4-diethoxyphenyl)carbamate; 3,4-Dietoxicarbanilato de isopropilo; Carbamic acid, (3,4-diethoxyphenyl)-, 1-methylethyl ester; Isopropyl 3,4-diethoxycarbanilate; Isopropyl 3,4-diethoxyphenylcarbamate; Isopropyl N-(3,4-diethoxyphenyl)carbamate; Isopropyl-3,4-diethoxycarbanilat; isopropyl-3,4-diethoxycarbanilate; Powmyl WP

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 17 17  0  0  0  0            999 V2000
    1.2790   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350   -2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0961

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=NN(C(=O)N(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3

> <INCHI_KEY>
InChIKey=RDBIYWSVMRVKSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.000962161226077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
240.122240398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(dimethylcarbamoyl)-5-methyl-1H-pyrazol-3-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.2261319399999998

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
240.259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6662578411725666

> <JCHEM_POLAR_SURFACE_AREA>
67.67

> <JCHEM_REFRACTIVITY>
62.551500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimetilan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0961

> <NAME>
Dimetilan

> <CAS>
644-64-4

> <SYNONYMS>
1-dimethylcarbamoyl-2-methyl-4-pyrazolyl dimethylcarbamate; 1-Dimethylcarbamoyl-5-methyl-3-pyrazolyl dimethylcarbamate; 2-Dimethylcarbamoyl-3-methyl-5-pyrazolyl dimethylcarbamate; 5-Methyl-1H-pyrazol-3-yl dimethylcarbamate; Carbamic acid, dimethyl-, 5-methyl-1H-pyrazol-3-yl ester; Caswell No. 496B; Dimethyl 2-carbamyl-3-methylpyrazolyldimethylcarbamate; Dimetilane; FLY bands; RCRA waste no. P191; SNIP; Snip FLY; Snip FLY bands

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 16 17  0  0  0  0            999 V2000
   -0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0962

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC=C1C1OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=SDKQRNRRDYRQKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.28703253574428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-dioxolan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.4537916773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
223.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77023623345551

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0615456691498455

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
56.143000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxacarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0962

> <NAME>
Dioxacarb

> <CAS>
6988-21-2

> <SYNONYMS>
2-(1,3-Dioxolan-2-yl)phenol methylcarbamate; 2-(1,3-Dioxolan-2-yl)phenyl methylcarbamate; 2-(1,3-Dioxolane-2-yl)phenyl N-methylcarbamate; Carbamic acid, methyl-, O-(1,3-dioxolan-2-yl)phenyl ester; Caswell No. 393A; Dioxacarbe; Dioxocarb; Du Pont insecticide 1519; Elcron; Elecron 50; Elocron; Elocron 50wp; Elocron 8353; Famid; o-(1,3-Dioxolan-2-yl)phenyl methylcarbamate; Rovlinka

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09051416312D          

 15 15  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  4  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0964

> <DATABASE_NAME>
t3db

> <SMILES>
CCSCC1=CC=CC=C1OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=HEZNVIYQEUHLNI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.961340225756715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
225.082349419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-2-[(ethylsulfanyl)methyl]phenoxy-N-methylmethanimidic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.127239496270356

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
225.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.045723846073038

> <JCHEM_PKA_STRONGEST_BASIC>
2.4645064885951222

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
63.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-2-[(ethylsulfanyl)methyl]phenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0964

> <NAME>
Ethiofencarb

> <CAS>
29973-13-5

> <SYNONYMS>
(2-Ethylthiomethyl-phenyl)-N-methylcarbamate; 2-((Ethylthio)methyl)phenol methylcarbamate; 2-((Ethylthio)methyl)phenyl methylcarbamate; 2-(Ethylthiomethyl)phenyl methylcarbamate, 9CI; 2-Ethyl-mercaptomethyl-phenyl-N-methylcarbamate; 2-Ethylthiomethylphenyl N-methylcarbamate; 2-[(Ethylsulfanyl)methyl]phenyl methylcarbamate; alpha-(Ethylthio)-O-tolyl methylcarbamate; alpha-Ethylthio-O-tolyl methylcarbamate; Arylmate; BAY-HOX-1901; Carbamic acid, methyl-, 2-(ethylthiomethyl)phenyl ester; Carbamic acid, methyl-, alpha-(ethylthio)-O-tolyl ester; Croneton; Croneton 500; Ethiophencarbe; Kronetone; N-Methyl-O-(2-ethylthiomethyl) phenylcarbamate; Phenol, 2-((ethylthio)methyl)-, methylcarbamate; Phenol, 2-((ethylthio)methyl)-, methylcarbamate (9CI); Phenol, 2-[(ethylthio)methyl]-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 27 28  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0966

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NS(=O)(=O)C1=CC=C(NC(=O)COC2=CC=C(Cl)C=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN2O6S/c1-11-9-12(18)3-8-15(11)26-10-16(21)19-13-4-6-14(7-5-13)27(23,24)20-17(22)25-2/h3-9H,10H2,1-2H3,(H,19,21)(H,20,22)

> <INCHI_KEY>
InChIKey=LFDDUUFFHPNIPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53554441988699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
412.049584683

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClN2O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{4-[2-(4-chloro-2-methylphenoxy)acetamido]benzenesulfonyl}carbamate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.059256033333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
412.845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.275609112705213

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9574045632956025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881852879356489

> <JCHEM_POLAR_SURFACE_AREA>
110.8

> <JCHEM_REFRACTIVITY>
100.07650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{4-[2-(4-chloro-2-methylphenoxy)acetamido]benzenesulfonyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0966

> <NAME>
Fenasulam

> <CAS>
78357-48-9

> <SYNONYMS>
Methyl (N-4-chloro-o-tolyloxyacetylsulfanilyl)carbamate; Methyl 4-[2-(4-chloro-o-tolyloxy)acetamido]phenylsulfonylcarbamate; Methyl [[4-[[(4-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonyl]carbamate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  2  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0967

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC(OC(=O)NC)=CC(CC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-4-9-6-10(5-2)8-11(7-9)15-12(14)13-3/h6-8H,4-5H2,1-3H3,(H,13,14)

> <INCHI_KEY>
InChIKey=HUNDISMVCBSIKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.588542584161402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.3866174309999986

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
207.2689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771932076104253

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
60.04820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0967

> <NAME>
Fenethacarb

> <CAS>
30087-47-9

> <SYNONYMS>
3,5-Diethylphenyl-N-methylcarbamate; Phenetacarbe; Phenol, 3,5-diethyl-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 22 23  0  0  0  0            999 V2000
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0969

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=HJUFTIJOISQSKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.17837770447247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.3138236183333327

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
301.3371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.93265096538591

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835936688189759

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
82.52780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoxycarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0969

> <NAME>
Fenoxycarb

> <CAS>
72490-01-8

> <SYNONYMS>
(2-(4-Phenoxyphenoxy)ethyl)carbamic acid ethyl ester; 2-(4-(Phenoxy-phenoxy)ethyl)carbamic acid ethyl ester; Carbamic acid, (2-(4-phenoxyphenoxy)ethyl)-, ethyl ester; Carbamic acid, (2-(4-phenoxyphenyl)ethyl)-, ethyl ester; Caswell No. 652C; Ethyl (2-(4-phenoxyphenoxy)ethyl)carbamate; Ethyl (2-(p-phenoxy)ethyl)carbamate; ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate; Ethyl 2-(4-phenoxyphenoxy)ethylcarbamate; ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate; ethyl(2-(4-phenoxyphenoxy)ethyl)carbamate; Ethyl(2-(p-phenoxyphenoxy)ethyl)carbamate; Fenasulam; Insegar; Logic; N-(2-(P-Phenoxyphenoxy)ethyl)carbamic acid; O-Ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate; Pictyl; Pyctyl; Torus; Varikill

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 16 16  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0970

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC(=C1)N=CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)/b13-8+

> <INCHI_KEY>
InChIKey=RMFNNCGOSPBBAD-MDWZMJQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.003822644681666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
221.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(dimethylamino)methylidene]amino}phenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.0769151696666668

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
221.2557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771621613389783

> <JCHEM_PKA_STRONGEST_BASIC>
8.88855257730159

> <JCHEM_POLAR_SURFACE_AREA>
53.93

> <JCHEM_REFRACTIVITY>
63.618199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formetanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0970

> <NAME>
Formetanate

> <CAS>
22259-30-9

> <SYNONYMS>
3-Dimethylaminomethyleneaminophenyl methylcarbamate; 3-[(Dimethylamino)methylenimino]phenyl N-methylcarbamate; 3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate; Caswell No. 465A; Dicarzol; Formetanat; Formetanic acid; M-(((dimethylamino)methylene)amino)phenyl methylcarbamate; M-[[(dimethylamino)methylene]amino]phenyl methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 18 17  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -1.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.5529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2393    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 18  1  0  0  0  0
M  CHG  2   1  -1  13   1
M  END
> <DATABASE_ID>
T3D0972

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].CNC(=O)OC1=CC=C(N=C[NH+](C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O2.ClH/c1-9-7-10(17-12(16)13-2)5-6-11(9)14-8-15(3)4;/h5-8H,1-4H3,(H,13,16);1H/b14-8+;

> <INCHI_KEY>
InChIKey=SDIUYIZASVDZKT-XHIXCECLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.4409866411145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
271.108754542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[({2-methyl-4-[(methylcarbamoyl)oxy]phenyl}imino)methyl]azanium chloride

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
1.5903365589999998

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
271.743

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771998545335915

> <JCHEM_PKA_STRONGEST_BASIC>
9.589760564309048

> <JCHEM_POLAR_SURFACE_AREA>
55.129999999999995

> <JCHEM_REFRACTIVITY>
79.6763

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[({2-methyl-4-[(methylcarbamoyl)oxy]phenyl}imino)methyl]azanium chloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0972

> <NAME>
Formparanate

> <CAS>
17702-57-7

> <SYNONYMS>
Formparanate hydrochloride; Formparanic acid

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

  9  8  0  0  0  0            999 V2000
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0973

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(O)(=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)

> <INCHI_KEY>
InChIKey=UCHDFLNGIZUADY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.17858109927999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
153.019094261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8NO4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamoyl(ethoxy)phosphinic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.7275305106666665

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
153.0737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.629611999642052

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2531417553380915

> <JCHEM_PKA_STRONGEST_BASIC>
-6.553379375416256

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
30.126200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0973

> <NAME>
Fosamine

> <CAS>
59682-52-9

> <SYNONYMS>
Ethyl carbamoylphosphonic acid; Ethyl hydrogen carbamoylphosphonate; Monoethyl (aminocarbonyl)phosphonate; Phosphonic acid, (aminocarbonyl)-, monoethyl ester

> <TYPES>
Organic Compound; Amine; Organophosphate; Ester; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 26 27  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779   -7.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -7.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0974

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3

> <INCHI_KEY>
InChIKey=HAWJXYBZNNRMNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91389885962846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
382.156242642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl N-[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl]-N-methylcarbamate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.221821647333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
382.474

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9517735349794325

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
98.60920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promet

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0974

> <NAME>
Furathiocarb

> <CAS>
65907-30-4

> <SYNONYMS>
2,3-Dihydro-2,2-dimethyl-7-benzofuranyl 2,4-dimethyl-5-oxo-6-oxa-3-thia-2,4-diazadecanoate; Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N,N-dimethyl-N,N-thiodicarbamate; Deltanet; Deltanit; Promet; Promet 660SCO

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 17 18  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0975

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=CC(C)=NC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O2/c1-9-8-12(17-13(16)15(2)3)10-6-4-5-7-11(10)14-9/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=UGDSMVBQVGFJGW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.17001246354709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
234.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5,6,7,8-tetrahydroquinolin-4-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.934181297666667

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
234.2942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.925619820081532

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
65.1535

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5,6,7,8-tetrahydroquinolin-4-yl N,N-dimethylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0975

> <NAME>
Hyquincarb

> <CAS>
56716-21-3

> <SYNONYMS>
2-methyl-5,6,7,8-tetrahydroquinolin-4-yl dimethylcarbamate; 5,6,7,8-tetrahydro-2-methyl-4-quinolinyl N,N-dimethylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 15 15  0  0  0  0            999 V2000
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0976

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N1N=C(C)C=C1OC(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O2/c1-7(2)13-9(6-8(3)11-13)15-10(14)12(4)5/h6-7H,1-5H3

> <INCHI_KEY>
InChIKey=RNNBHZYEKNHLKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.97366070586395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
211.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1162176026666675

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
211.2609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.429024543071404

> <JCHEM_POLAR_SURFACE_AREA>
47.36000000000001

> <JCHEM_REFRACTIVITY>
67.5761

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isolan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0976

> <NAME>
Isolan

> <CAS>
119-38-0

> <SYNONYMS>
1-Isopropyl-3-methyl-1H-pyrazol-5-yl dimethylcarbamate; 1-Isopropyl-3-methyl-5-pyrazolyl dimethylcarbamate; 1-Isopropyl-3-methyl-5-pyrazolyldimethyl carbamate; 1-Isopropyl-3-methyl-S-pyrazolyldimethyl carbamate; 1-Isopropyl-3-methylpyrazol-5-yl dimethylcarbamate; 1-Isopropyl-3-methylpyrazolyl-(5)-dimethylcarbamate; 5-Methyl-2-isopropyl-3-pyrazolyl dimethylcarbamate; Caswell No. 511D; Dimethyl-5-(1-isopropyl-3-methyl-pyrazolyl)-carbamate; Dimethylcarbamate d'L-isopropyl 3-methyl 5-pyrazolyle; Isolan (pesticide); Isolane; Isopropylmethylpyrazolyl dimethylcarbamate; Primin; Pyrazol-5-ol, 1-isopropyl-3-methyl-, dimethylcarbamate; RCRA waste no. P192; Saolan

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09061400442D          

 14 14  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  4  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0977

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OC1=CC=CC=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
InChIKey=QBSJMKIUCUGGNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.034854835964982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-2-(propan-2-yl)phenoxymethanimidic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.214799946477062

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
193.2423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.185785925285658

> <JCHEM_PKA_STRONGEST_BASIC>
2.6206063561723427

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
55.47630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-2-isopropylphenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0977

> <NAME>
2-Isopropylphenyl methylcarbamate

> <CAS>
2631-40-5

> <SYNONYMS>
2-(1-Methylethyl)phenol methylcarbamate; 2-(1-Methylethyl)phenyl methylcarbamate, 9CI; 2-(Propan-2-yl)phenyl methylcarbamate; 2-Isopropylphenyl methylcarbamic acid; 2-Isopropylphenyl N-methylcarbamate; Carbamic acid, methyl-, 2-(1-methylethyl)phenyl ester; Carbamic acid, methyl-, O-cumenyl ester; Carbamic acid, methyl-, O-isopropylphenyl ester; Cumenyl N-methylcarbamate; Etrofolan; Etrolan; Hytox; Isoprocarb, BSI, ISO; Isopropyl phenylmethyl carbamate; Isopropylphenol methylcarbamate; Methylcarbamic acid, O-cumenyl ester; MIPC, JMAF; Mipcin; Mipsin; N-Methyl-2-isopropylphenylcarbam; O-Cumenyl methylcarbamate; O-Cumenyl N-methylcarbamate; O-Isopropylphenol methylcarbamate; O-Isopropylphenyl methylcarbamate; O-Isopropylphenyl N-methylcarbamate; Phenol, 2-(1-methylethyl)-, 1-(N-methylcarbamate); Phenol, 2-(1-methylethyl)-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204082D          

 20 20  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  2  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0978

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)NC1=CC=CC(OC(=O)NC(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)

> <INCHI_KEY>
InChIKey=OWNAXTAAAQTBSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.534286359260665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
279.158291553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)amino]phenyl N-tert-butylcarbamate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.876113935

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
279.3348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.538290552698037

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.985083060766197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287840821653593

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
77.90250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(dimethylcarbamoyl)amino]phenyl N-tert-butylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0978

> <NAME>
Karbutilate

> <CAS>
4849-32-5

> <SYNONYMS>
1, {1-Dimethyl-3-[(3-N-tert-butylcarbamyloxy)phenyl]urea}; 1,1-Dimethyl-3-((3-N-tert-butylcarbamyloxy)phenyl)urea; 1,1-Dimethyl-3-[(3-N-tert-butylcarbamyloxy)phenyl]urea; 3-(3, 3-Dimethylureido)phenyl N-tert-butylcarbamate; 3-(3, 3-Dimethylureido)phenyl tert-butylcarbamate; 3-(3,3-Dimethylureido)phenyl N-tert-butylcarbamate; 3-(3,3-Dimethylureido)Phenyl tert-butylcarbamate; Carbutilate; Karbutilic acid; Karbutylate; m-(3, 3-Dimethylureido)phenyl tertbutyl carbamate; m-(3,3-Dimethylharnstoff)-phenyl-tert-butylcarbamat; m-(3,3-Dimethylureido)phenyl tert-butylcarbamate; m-(3,3-Dimethylureido)phenyl tertbutyl carbamate; Tandex; Tendex

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 14 14  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0979

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
InChIKey=GYKXQTKSWLAUIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.41750910392628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(propan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.7156464730000005

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
193.2423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771976128560283

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.95459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0979

> <NAME>
m-Cumenyl methylcarbamate

> <CAS>
64-00-6

> <SYNONYMS>
3-(1-Methylethyl)phenol methylcarbamate; 3-(1-Methylethyl)phenyl methylcarbamate; 3-Isopropylphenyl methylcarbamate; 3-Isopropylphenyl-N-methylcarbamate; Carbamic acid, methyl-, 3-(1-methylethyl)phenyl ester; Carbamic acid, methyl-, m-cumenyl ester; Carbamic acid, N-methyl-, 3-isopropylphenyl ester; Caswell No. 512A; Hercules 5727; Hercules AC 5727; M-cumenol methylcarbamate; m-Cumenyl methylcarbamic acid; M-isopropylphenol n-methylcarbamate; M-isopropylphenyl methylcarbamate; Methylcarbamic acid m-cumenyl ester; N-Methyl 3-isopropylphenyl carbamate; N-Methyl carbamate, m-1-propylphenyl; N-methyl-m-isopropylphenyl carbamate; Phenol, 3-(1-methylethyl)-, methyl carbamate; Phenol, m-isopropyl-, methylcarbamate; RCRA waste no. P202

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0981

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(SC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.54220725947406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
225.082349419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl-4-(methylsulfanyl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1256972393333333

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
225.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771959854199771

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
63.60510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grandslam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0981

> <NAME>
Methiocarb

> <CAS>
2032-65-7

> <SYNONYMS>
3,5-Dimethyl-4-(methylsulfanyl)phenyl methylcarbamate; 3,5-Dimethyl-4-(methylthio)phenol methylcarbamate; 3,5-Dimethyl-4-(Methylthio)phenyl methylcarbamate; 3,5-Dimethyl-4-methyl-thiophenyl-N-carbamat; 3,5-Dimethyl-4-methylmercaptophenyl-N-methyl-carbamate; 3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate; 3,5-Xylenol, 4-(methylthio)-, methylcarbamate; 4-(Methylthio)-3,5-dimethylphenyl methylcarbamate; 4-(Methylthio)-3,5-xylyl methylcarbamate; 4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate; 4-Methylmercapto-3,5-xylyl methylcarbamate; 4-Methylthio-3,5-dimethylphenyl methylcarbamate; 4-Methylthio-3,5-xylyl methylcarbamate; Borderland black; Carbamic acid, methyl-, 4-(methylthio)-3,5-xylyl ester; Carbamic acid, N-methyl-, 4-(methylthio)-3,5-xylyl ester; Caswell No. 578B; Certan; CLUB; Draza; Esurol; Grandslam; Lizetan; Mercaptodimethur; Mesurol; Mesurol phenol; Methiocarbe; Methyl carbamic acid 4-(methylthio)-3,5-xylyl ester; Metmercapturan; Metmercapturon; Phenol, 3,5-dimethyl-4-(methylthio)-, methylcarbamate; Phenol, 3,5-dimethyl-4-(methylthio)-, methylcarbamate (9CI); Phenyl-3,5-dimethyl-4-(methylthio)-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 17 17  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0982

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
InChIKey=RJBJMKAMQIOAML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.988158491841247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.072178663

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonyl-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.3377886433333335

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
257.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.760135056137226

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771657171055857

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
64.8498

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methanesulfonyl-3,5-dimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0982

> <NAME>
Methiocarb sulfone

> <CAS>
2179-25-1

> <SYNONYMS>
3,5-Dimethyl-4-(methylsulfonyl)phenyl methylcarbamate; 3,5-Xylenol, 4-(methylsulfonyl)-, methylcarbamate; Carbamic acid, methyl-, 4-(methylsulfonyl)-3,5-xylyl ester; Mercaptodimethursulfon; Methiocarb sulphone; Phenol, 3,5-dimethyl-4-(methylsulfonyl)-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 16 16  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0983

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
InChIKey=FNCMBMZOZQAWJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2964265777303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
241.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfinyl-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.2308947393333334

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
241.307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.422189417218508

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771813714239258

> <JCHEM_PKA_STRONGEST_BASIC>
-6.663444095455275

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
65.20779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methiocarb sulfoxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0983

> <NAME>
Methiocarb sulfoxide

> <CAS>
2635-10-1

> <SYNONYMS>
3,5-Dimethyl-4-(methylsulfinyl)phenyl methylcarbamate; 4-(Methylsulfinyl)-3,5-xylyl methylcarbamate; 4-Methylsulfinyl-3,5-xylyl-N-methylcarbamate; Carbamic acid, methyl-, 4-(methylsulfinyl)-3,5-xylyl ester; Mercaptodimethur sulfoxide; Methiocarb breakdown product; Methiocarb sulphoxide; Phenol, 3,5-dimethyl-4-(methylsulfinyl)-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09061400442D          

 10  9  0  0  0  0            999 V2000
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  4  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0984

> <DATABASE_NAME>
t3db

> <SMILES>
CS\C(C)=N\OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+

> <INCHI_KEY>
InChIKey=UHXUZOCRWCRNSJ-QPJJXVBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.35316125333508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.046298264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(methyl-C-hydroxycarbonimidoyl)oxy][1-(methylsulfanyl)ethylidene]amine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.5392852563333332

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
162.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4795662198301596

> <JCHEM_PKA_STRONGEST_BASIC>
1.329100519089518

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
40.7768

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lannate LV

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0984

> <NAME>
Methomyl

> <CAS>
16752-77-5

> <SYNONYMS>
1-(Methylthio)acetaldehyde O-methylcarbamoyloxime; 1-(Methylthio)ethylideneamino methylcarbamate; 2-Methylthio-acetaldehyd-O-(methylcarbamoyl)-oxim; 2-Methylthio-acetaldehyd-O-(methylcarbamoyl)-oxime; 2-Methylthio-propionaldehyd-O-(methylcarbamoyl)-oxim; 3-Thiabutan-2-one, O-(methylcarbamoyl)oxime; Acetimidothioic acid, methyl-, N-(methylcarbamoyl) ester; Du Pont 1179; Du Pont Insecticide 1179; Dupont 1179; Flytek; Insecticide 1,179; Insecticide 1179; Kipsin; Lannabait; Lannate; Lannate 20; Lannate L; Lannate LB; Lannate LV; Lannate(R); Lanox; Lanox 216; LANOX 90; Memilene; Mesomile; Methavin; Methomex; Methomyl (lannate); Methomyl 5G; Methomyl lannate; Methyl (1E)-N-([(methylamino)carbonyl]oxy)ethanimidothioate; Methyl N-(((methylamino)carbonyl)oxy)ethanimidothioate; Methyl N-((methylcarbamoyl)oxy)thioacetimidate; Methyl N-(methylcarbamoyloxy)ethanimidothioate; Methyl N-[(methylcarbamoyl)oxy]thioacetimidate; Methyl N-[[(methylamino)carbonyl]oxy]ethanimidothioate, 9CI; Methyl O-(methylcarbamoyl)thiolacethohydroxamate; Methyl O-(methylcarbamoyl)thiolacetohydroxamate; Methyl O-(methylcarbamyl)thiolacetohydroxamate; Metomil; N-((Methylcarbamoyl)oxy)thioacetimidic acid methyl ester; N-[(Methylcarbamoyl)oxy]thioacetimidic acid methyl ester; N-[[(Methylamino)carbonyl]oxy]-2-(methylthio)ethanimine; Nu-bait II; Nudrin; S-Methyl N-(methylcarbamoyloxy)thioacetimidate; S-Methyl N-[[(methylamino)carbonyl]oxy]ethanimidothioate; Sorex golden FLY bait; Thiobutan-2-one, O-(methylcarbamoyl)oxime

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Insecticide; Carbamate; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 16 16  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0986

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)

> <INCHI_KEY>
InChIKey=YNEVBPNZHBAYOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.059533970185058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.605523959666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
222.2835

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77247596225958

> <JCHEM_PKA_STRONGEST_BASIC>
4.7821161807584325

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
65.2748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mexacarbate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0986

> <NAME>
Mexacarbate

> <CAS>
315-18-4

> <SYNONYMS>
3,5-Dimethyl-4-(dimethylamino)phenyl methylcarbamate; 3,5-Xylenol, 4-(dimethylamino)-, methylcarbamate; 4-(Dimethylamine)-3,5-xylyl N-methylcarbamate; 4-(Dimethylamino)-3,5-dimethylphenol methylcarbamate; 4-(dimethylamino)-3,5-dimethylphenol, methylcarbamate; 4-(Dimethylamino)-3,5-dimethylphenyl methylcarbamate; 4-(Dimethylamino)-3,5-dimethylphenyl N-methylcarbamate; 4-(Dimethylamino)-3,5-xylenol, methylcarbamate; 4-(Dimethylamino)-3,5-xylenol, methylcarbamate (ester); 4-(Dimethylamino)-3,5-Xylyl methylcarbamate; 4-(N,N-Dimethylamino)-3,5-xylyl N-methylcarbamate; 4-Dimethylamino-3,5-Dimethylphenol Methylcarbamate Ester; 4-Dimethylamino-3,5-dimethylphenyl N-methylcarbamate; 4-Dimethylamino-3,5-xylyl methylc arbamate; 4-Dimethylamino-3,5-xylyl methylcarbamate; 4-Dimethylamino-3,5-xylyl N-methylcarbamate; 4-Dimethylamino-3,5-xylyl-N-methylcarbamate; Carbamic acid, methyl-, 4-(dimethylamino)-3,5-xylyl ester; Carbamic acid, methyl-, 4-dimethylamino-3,5-xylyl ester; Caswell No. 579B; Dowco 139; MAZ; Methyl-4-dimethylamino-3,5-xylyl carbamate; Methyl-4-dimethylamino-3,5-xylyl ester OF carbamic acid; Methylcarbamic acid, 4-(dimethylamino)-3,5-xylyl ester; Mexacarbamate; Mexacarbic acid; Mexacarbole; Mexicarbate; Phenol, 4-(dimethylamino)-3,5-dimethyl-, methylcarbamate; Zactran; Zectane; Zectran; Zectrane; Zextran

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 12 12  0  0  0  0            999 V2000
   -0.5724    3.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710    2.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0988

> <DATABASE_NAME>
t3db

> <SMILES>
CCSC(=O)N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

> <INCHI_KEY>
InChIKey=DEDOPGXGGQYYMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91559238487189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
187.103084861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
azepan-1-yl(ethylsulfanyl)methanone

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.338949233333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
187.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
53.71940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jalan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0988

> <NAME>
Molinate

> <CAS>
2212-67-1

> <SYNONYMS>
1H-Azepine-1-carbothioic acid, hexahydro-, S-ethyl ester; C9H17NOS; Caswell No. 444; Ethyl 1-hexamethyleneiminecarbothiolate; Felan; hexahydro-1H-Azepine-1-carbothioic acid S-ethyl ester; Higalnate; Hydram; Ialan; Jalan; Malerbane giavoni l; Molinate estrella; Molinic acid; Molmate; Ordram; Perhydroazepin-1-carbothioate; S-Ethyl 1-azepanecarbothioate; S-ethyl 1-hexamethylenaminothiocarbamate; S-Ethyl 1-hexamethyleneiminothiocarbamate; S-Ethyl azepane-1-carbothioate; S-ethyl hexahydro-1H-azepine-1- carbothioate; S-Ethyl hexahydro-1H-azepine-1-carbothioate; S-Ethyl Hexahydroazepine-1-carbothioate; S-Ethyl perhydroazepin-1-carbothioate; S-Ethyl perhydroazepine-1-thiocarboxylate; S-ethyl-n,n-hexamethylenethiocarbamate; S-ethyl-n-hexamethylenethiocarbamate; Sakkimol; Stauffer R-4,572; Yalan; Yulan

> <TYPES>
Organic Compound; Amine; Ether; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241204162D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
> <DATABASE_ID>
T3D0092

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

> <INCHI_KEY>
InChIKey=XTFIVUDBNACUBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
16.07982954203521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.034881954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6N6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trinitro-1,3,5-triazinane

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.4816021589999989

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
222.1163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
147.17999999999998

> <JCHEM_REFRACTIVITY>
43.926899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclotrimethylenetrinitramine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0092

> <NAME>
Cyclotrimethylenetrinitramine

> <CAS>
121-82-4

> <SYNONYMS>
1,3, 5-Trinitrohexahydro-1,3,5-triazine; 1,3,5-Triaza-1,3,5-trinitrocyclohexane; 1,3,5-Trinitro-1,3, 5-triazacyclohexane; 1,3,5-Trinitro-1,3,5-triazacyclohexane; 1,3,5-Trinitro-1,3,5-triazinane; 1,3,5-Trinitrohexahydro-1,3,5-triazine; 1,3,5-trinitrohexahydro-p-triazine; 1,3,5-Trinitrohexahydro-s-triazine; 1,3,5-Trinitroperhydro-1,3, 5-triazine; 1,3,5-Trinitroperhydro-1,3,5-triazine; Cyclonit; Cyclonite; Cyclonite (cyclotrimethylene trinitramine); Cyclotrimethylenenitramine; Geksogen; Hexahydro-1,3 ,5-trinitro-1,3 5-triazine; Hexahydro-1,3, 5-trinitro-1,3,5-triazine; Hexahydro-1,3,5-trinitro-1,3,5-triazine; Hexahydro-1,3,5-trinitro-s-triazine; Hexogen; Hexolite; Perhydro-1,3,5-trinitro-1,3,5-triazine; RDX; SYM-trimethylene trinitramine; SYM-trimethylenetrinitramine; Trinitrocyclotrimethylene triamine; Trinitrohexahydrotriazine; Trinitrotrimethylenetriamine

> <TYPES>
Organic Compound; Amine; Explosive Agent; Nitrite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0990

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC=C1OCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c1-3-8-14-9-6-4-5-7-10(9)15-11(13)12-2/h1,4-7H,8H2,2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=LQLIPNNDDMXSGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.94076744364945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
205.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(prop-2-yn-1-yloxy)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.5410491026666664

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
205.2099

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764085822581464

> <JCHEM_PKA_STRONGEST_BASIC>
-4.980012193405716

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
54.80720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(prop-2-yn-1-yloxy)phenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0990

> <NAME>
o-(2-Propynyloxy)phenyl methylcarbamate

> <CAS>
3279-46-7

> <SYNONYMS>
2-(2-Propynyloxy)phenol methylcarbamate; 2-(2-Propynyloxy)phenyl methylcarbamate; Carbamic acid, methyl-, O-(2-propynyloxy)phenyl ester; Caswell No. 714B; Hercules 9699; Mcpop; O-(2-Propynyloxy)phenyl methylcarbamate; O-(2-Propynyloxy)phenyl methylcarbamic acid; Phenol, 2-(2-propynyloxy)-, methylcarbamate; Phenol, 2-(2-propynyloxy)-, methylcarbamate (9CI)

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0992

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)O\N=C(/SC)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-

> <INCHI_KEY>
InChIKey=KZAUOCCYDRDERY-UITAMQMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67553682173667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
219.067761987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-[(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.3196847919999996

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
219.261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.862777149942271

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6883350187125772

> <JCHEM_POLAR_SURFACE_AREA>
70.99999999999999

> <JCHEM_REFRACTIVITY>
53.665600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxamyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0992

> <NAME>
Oxamyl

> <CAS>
23135-22-0

> <SYNONYMS>
Blade; Dioxamyl; Du pont 1410; Insecticide-nematicide 1410; Nematicide 1410; Oxamyl (pesticide); Thioxamyl; Vydate; Vydate l insecticide/nematicide; Vydate l oxamyl insecticide/nematocide

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Insecticide; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 13 12  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0993

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CC)C(=O)SCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3

> <INCHI_KEY>
InChIKey=SGEJQUSYQTVSIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40362376179931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
203.134384989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-N-ethyl(propylsulfanyl)formamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.2472438009999998

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
203.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
60.1226

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pebulate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0993

> <NAME>
Pebulate

> <CAS>
1114-71-2

> <SYNONYMS>
Butylethylcarbamothioic acid S-propyl ester; Butylethylthiocarbamic acid S-propyl ester; Carbamic acid, butylethylthio-, S-propyl ester; Carbamothioic acid, butylethyl-, S-propyl ester (9ci); Caswell No. 710; N-propyl-n-ethyl-n-(n-butyl)thiocarbamate; N-propyl-n-ethyl-n-(n-butyl)thiolcarbamate; PEBC; Pebulat; Pebulic acid; Propyl ethylbutylthiocarbamate; Propyl ethylbutylthiolcarbamate; Propyl n-ethyl-n-butylthiocarbamate; Propyl-ethylbutylthiocarbamate; Propylethyl-n-butylthiocarbamate; S-(n-propyl)-n-ethyl-n-butylthiocarbamate; S-(n-propyl)-n-ethyl-n-n-butylthiocarbamate; S-propyl butyl(ethyl)thiocarbamate; S-propyl butylethylcarbamothioate; S-propyl butylethylthiocarbamate; S-propyl-n-aethyl-n-butyl-thiocarbamat; S-propyl-n-butyl-n-ethylthiocarbamate; Stauffer R-2061; Tillam; Tillam-6-E

> <TYPES>
Organic Compound; Ether; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 10151420142D          

 22 23  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 17 13  1  4  0  0  0
 17 15  2  0  0  0  0
 18 12  1  4  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0994

> <DATABASE_NAME>
t3db

> <SMILES>
COC(O)=NC1=CC(OC(O)=NC2=CC=CC(C)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)

> <INCHI_KEY>
InChIKey=IDOWTHOLJBTAFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.767763266889837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-3-{[hydroxy(methoxy)methylidene]amino}phenoxy-N-(3-methylphenyl)methanimidic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
5.280475334666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
300.3092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.701149542398374

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.907709565422298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.710527573864756

> <JCHEM_POLAR_SURFACE_AREA>
83.64000000000001

> <JCHEM_REFRACTIVITY>
85.62910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-3-{[hydroxy(methoxy)methylidene]amino}phenoxy-N-(3-methylphenyl)methanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0994

> <NAME>
Phenmedipham

> <CAS>
13684-63-4

> <SYNONYMS>
3-((Methoxycarbonyl)amino)phenyl (3-methylphenyl)carbamate; 3-(Carbomethoxyamino)phenyl 3-methylcarbanilate; 3-Methoxycarbonyl-N-(3'-methylphenyl)-carbamat; 3-Methoxycarbonylaminophenyl 3'-methylcarbanilate; 3-Methoxycarbonylaminophenyl N-3'-methylphenylcarbamate; 3-[(Methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate; Alegro; Beetomax; Beetup; BETA; Betaflow; Betalion; Betamix; Betanal; Betanal e; Betanal tandem; Betosip; Caswell No. 648B; Ethofumesate-phenmedipham; Fender; Fenmedifam; Goliath; Gusto; Headland dephend; Kemifam; m-Hydroxycarbanilic acid methyl ester m-methylcarbanilate; Medipham; Methyl 3-(3-methylcarbaniloyloxy)carbanilate; Methyl 3-(m-tolylcarbamoyloxy)phenylcarbamate; Methyl m-hydroxycarbanilate m-methylcarbanilate; Methyl m-hydroxycarbanilate m-methylcarbanilate (ester); Methyl m-hydroxycarbanilate, m-methylcarbanilate; Methyl-3-(3-methylcarbaniloyloxy) carbanilate; Methyl-3-hydroxycarbanilate-3-methylcarbanilate; Methyl-3-m-tolycarbamoloxyphenyl carbamate; Morton EP 452; Phendipham; Phenmediphame; Pistol; Pistol 400; Protrum k; Schering 4072; Spin-aid; Suplex; Synbetan p; Tripart beta; Tripart beta 2; Vangard; Vanguard

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 17 17  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0995

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=NC(=NC(C)=C1C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

> <INCHI_KEY>
InChIKey=YFGYUFNIOHWBOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.924429960378404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
238.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.7968819969999994

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
238.2862

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.992751815684311

> <JCHEM_POLAR_SURFACE_AREA>
58.56000000000001

> <JCHEM_REFRACTIVITY>
66.6456

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirimicarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0995

> <NAME>
Pirimicarb

> <CAS>
23103-98-2

> <SYNONYMS>
2-dimethylamino-5,6-dimethylpyrimidin-4-yldimethylcarbamate; 5,6-Dimethyl-2-dimethylamino-4-pyrimidinyldimethylcarbamate; ABOL; Aficida; Aphox; Caswell No. 359C; DEMO; Dimethylcarbamic acid 2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl ester; FBC pirimicarb 50; Fernos; Phantom; Pirimor; Pirimor 50 DP; Pirimor g; Pirimor granulate; Power demo; Primicarbe; Pyrimicarbe; Pyrimor; Rapid; TPC-PC001; ZZ-aphox

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 20 20  0  0  0  0            999 V2000
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0998

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(=O)CNC(=O)OC1=CC(C)=CC(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)

> <INCHI_KEY>
InChIKey=GGRLUNQHANDPSC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.95180362775976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(propan-2-yl)phenyl N-(2-oxopentyl)carbamate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.181781205333334

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
277.3587

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.515479540732986

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.458589767620655

> <JCHEM_PKA_STRONGEST_BASIC>
-7.645500426015833

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
78.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-5-methylphenyl N-(2-oxopentyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0998

> <NAME>
Promacyl

> <CAS>
34264-24-9

> <SYNONYMS>
5-Methyl-m-cumenyl butyryl (methyl)carbamate; 5-Methyl-m-cumenyl butyryl(methyl)carbamate; Butyrylmethyl carbamic acid m-cym-5-yl ester; CARBAMIC ACID, BUTYRYLMETHYL-, m-CYM-5-YL ESTER; m-Cym-5-yl butyrylmethyl carbamate; m-Cym-5-yl butyrylmethyl carbamate (8CI); Promicide

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 15 15  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0999

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=CC(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

> <INCHI_KEY>
InChIKey=DTAPQAJKAFRNJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.656515803468483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(propan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.229067862333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
207.2689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771932067943105

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
59.995799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-5-methylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0999

> <NAME>
Promecarb

> <CAS>
2631-37-0

> <SYNONYMS>
3-Isopropyl-5-Methylphenyl methylcarbamate; 3-Isopropyl-5-methylphenyl N-methylcarbamate; 3-Methyl-5-(1-methylethyl)phenol methylcarbamate; 3-Methyl-5-(1-methylethyl)phenolmethylcarbamate; 3-Methyl-5-(1-methylethyl)phenyl methylcarbamate; 3-Methyl-5-isopropyl N-methylcarbamate; 3-Methyl-5-Isopropylphenyl methylcarbamate; 3-Methyl-5-isopropylphenyl N-methylcarbamate; 3-Methyl-5-isopropylphenyl N-methylcarbamatecid; 3-Methyl-5-isopropylphenyl-N-methylcarbamate; 5-Isopropyl-m-tolyl methylcarbamate; 5-Methyl-m-cumenyl methylcarbamate; Carbamic acid, methyl-, m-cym-5-yl ester; Carbamic acid, N-methyl-, 3-methyl-5-isopropylphenyl ester; Carbamult; Caswell No. 271C; m-Cym-5-yl methylcarbamate; Methylcarbamic acid m-cym-5-yl ester; Minacide; Morton EP-316; Nor-am; Phenol, 3-methyl-5-(1-methylethyl)-, methyl carbamate; Promecarbe; RCRA waste no. P201; Union carbide UC-9880

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1000

> <DATABASE_NAME>
t3db

> <SMILES>
Cl.CCCOC(=O)NCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H

> <INCHI_KEY>
InChIKey=MKIMSXGUTQTKJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.436451478417432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
224.129155633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H21ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl N-[3-(dimethylamino)propyl]carbamate hydrochloride

> <JCHEM_LOGP>
0.7706134846666659

> <JCHEM_MASS>
224.728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.180040520741166

> <JCHEM_PKA_STRONGEST_BASIC>
9.297824084525429

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
53.14330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
propamocarb hydrochloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1000

> <NAME>
Propamocarb hydrochloride

> <CAS>
25606-41-1

> <SYNONYMS>
propyl [3-(dimethylamino)propyl]carbamate hydrochloride

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 13 12  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1001

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC(=O)NCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)

> <INCHI_KEY>
InChIKey=WZZLDXDUQPOXNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.436451478417432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl N-[3-(dimethylamino)propyl]carbamate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.7706134846666659

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
188.2673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.180040520741166

> <JCHEM_PKA_STRONGEST_BASIC>
9.297824084525429

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
53.14330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propamocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1001

> <NAME>
Propamocarb

> <CAS>
24579-73-5

> <SYNONYMS>
Carbamic acid, (3-(dimethylamino)propyl)-, propyl ester; Prevex; Previcur; Propamocarb monohydrochloride; Propamocarbe; Propyl (3-(dimehylamino)propyl)carbamate; Propyl (3-(dimethylamino)propyl)carbamate; Propyl 3-(dimethylamino)propylcarbamate; propyl(3-(dimethylamino)propyl)carbamate monohydrochloride

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 13 13  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1002

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

> <INCHI_KEY>
InChIKey=VXPLXMJHHKHSOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17996466104463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-phenylcarbamate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6036302986666664

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.035543415910954

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9388434658683842

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
51.71200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl phenyl carbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1002

> <NAME>
Propham

> <CAS>
122-42-9

> <SYNONYMS>
1-Methylethyl phenylcarbamate; Agermin; Ban-hoe; Beet-kleen; Birgin; Carbamate pesticide ipc; Carbamic acid, phenyl, isopropyl ester; Carbanilic acid, isopropyl ester; Caswell No. 510; Chem Hoe FL4; Chem-hoe; Collavin; IFC; IFK; INPC; IPC; Ipc. ippc; IPPC; Iso.PPC; Isopropyl carbanilate; Isopropyl carbanilic acid ester; Isopropyl n-phenylcarbamate; Isopropyl phenyl urethane; Isopropyl phenylcarbamate; Isopropyl phenylcarbmate; Isopropyl-n-phenyl carbamate; Isopropyl-n-phenyl-carbamat; Isopropyl-n-phenylcarbamate; MSS IPC 50; N-phenyl isopropyl carbamate; N-phenyl-o-isopropylurethane; N-Phenylcarbamic acid, isopropyl ester; O-isopropyl n-phenyl carbamate; Ortho grass killer; Phenyl isopropyl carbamate; Phenylcarbamic acid, 1-methylethyl ester; Phenylcarbamic acid,1-methylethyl ester; Premalox; Profam; Prophos; RCRA waste no. U373; Tixit; Triherbide; Triherbide-ipc; Tuberit; Tuberite; USAF D-9

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1003

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC=C1OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
InChIKey=ISRUGXGCCGIOQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14037025344198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
209.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(propan-2-yloxy)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.086349036

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
209.2417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.764100605359548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932407971915785

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
56.394400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhoden

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1003

> <NAME>
Propoxur

> <CAS>
114-26-1

> <SYNONYMS>
2-(1-Methylethoxy)phenol methylcarbamate; 2-(1-Methylethoxy)phenyl methyl carbamate; 2-(1-methylethoxy)phenyl methylcarbamate; 2-(1-Methylethoxy)phenyl N-methylcarbamate; 2-(propan-2-yloxy)phenyl methylcarbamate; 2-Isopropoxyphenyl methylcarbamate; 2-Isopropoxyphenyl N-methylcarbamate; 2-Isopropoxyphenyl-N-methylcarbamat; 2-Isopropoxyphenyl-N-methylcarbamate; 2-[(1-methylethyl)oxy]phenyl methylcarbamate; Aprocarb; Arporcarb; Bayer B 5122; Baygon; Bifex; Blattanex; Blattanex 20; Blattosep; Bolfo; Boruho; Boruho 50; Boygon; Brifur; Brygou; Carbamic acid, methyl-, 2-(1-methylethoxy)phenyl ester; Carbamic acid, methyl-, O-isopropoxyphenyl ester; Caswell No. 508; Chemagro 9010; Dalf dust; Fumite propoxur; Invisi-gard; IPMC; Isocarb; Isopropoxyphenyl methylcarbamate; Mrowkozol; N-2-(1-Methylethoxy)phenyl methyl-carbamate; N-Methyl-2-isopropoxyphenylcarbamate; O isopropoxyphenylmethylcarbamate; O-(2-Isopropoxyphenyl) N-methylcarbamate; O-isopropoxyphenyl methylcarbamate; O-isopropoxyphenyl n-methylcarbamate; O-isopropoxyphenylmethylcarbamate; PHC (carbamate); Phenol, o-isopropoxy-, methylcarbamate; Pillargon; Propogon; Propoksuru; Propotox; Propotox m; Propoxure; Propoxylor; Propyon; Rhoden; Sendran; Suncide; Tendex; Tugen; Tugon fliegenkugel; Undeen; Unden (pesticide); Unden 50PM; Undene

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Pollutant; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 18 19  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1005

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=CC(C)=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3

> <INCHI_KEY>
InChIKey=GEDIWDLJKRKBFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.426429326855434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
245.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-phenyl-1H-pyrazol-5-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0007930719999996

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
245.2771

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0699138436906948

> <JCHEM_POLAR_SURFACE_AREA>
47.36000000000001

> <JCHEM_REFRACTIVITY>
67.86700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrolan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1005

> <NAME>
Pyrolan

> <CAS>
87-47-8

> <SYNONYMS>
1-Phenyl-3-methyl-5-pyrazolyl N,N-dimethyl carbamate; 3-Methyl-1-phenyl-1H-pyrazol-5-yl dimethylcarbamate; 3-Methyl-1-phenyl-5-pyrazolyl dimethyl carbamate; 3-Methyl-1-phenylpyrazol-5-yl dimethyl carbamate; Caswell No. 574A; Dimethyl 5-(3-methyl-1-phenylpyrazolyl) carbamate; Dimethylcarbamic acid, 3-methyl-1-phenylpyrazol-5-yl ester; Pyralan; Pyrazol-5-ol, 3-methyl-1-phenyl-, dimethyl carbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 12 11  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1006

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=S)SCC(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=XJCLWVXTCRQIDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.425115277426485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
223.02561854

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14ClNS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl[(2-chloroprop-2-en-1-yl)sulfanyl]carbothioamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.1027974379999987

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
223.786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
63.7488

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfallate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1006

> <NAME>
Sulfallate

> <CAS>
95-06-7

> <SYNONYMS>
2-Chlorallyl diethyldithiocarbamate; 2-Chloro-2-propene-1-thiol diethyldithiocarbamate; 2-Chloro-2-propenyl diethylcarbamodithioate; 2-Chloro-2-propenyl diethyldithiocarbamate; 2-Chloroallyl diethyldithiocarbamate; 2-Chloroallyl N,N-diethyldithiocarbamate; 2-chloroprop-2-en-1-yl diethyldithiocarbamate; 2-Propene-1-thiol, 2-chloro-, diethyldithiocarbamate; Carbamic acid, diethyldithio-, 2-chloroallyl ester; Carbamodithioic acid, diethyl-, 2-chloro-2-propanyl ester; Carbamodithioic acid, diethyl-, 2-chloro-2-propenyl ester; Caswell No. 180; Chlorallyl diethyldithiocarbamate; Diethylcarbamodithioic acid 2-chloro-2-propenyl ester; Diethyldithiocarbamic acid 2-chloroallyl ester; N,N-Diethyldithiocarbamic acid 2-chloroallyl ester; Sulfallic acid; Sulphallate; Sulphallic acid; Thioallate; Vegadex; Vegadex 20G; Vegadex 4EC; Vegadex super; Vegedex

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Ester; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 11 11  0  0  0  0            999 V2000
    1.6145   -2.2438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1007

> <DATABASE_NAME>
t3db

> <SMILES>
SC(=S)NC1CCS(=O)(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2S3/c7-11(8)2-1-4(3-11)6-5(9)10/h4H,1-3H2,(H2,6,9,10)

> <INCHI_KEY>
InChIKey=UEKOYEYXLALUCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.06297629345203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
210.979540607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO2S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1,1-dioxo-1λ⁶-thiolan-3-yl)amino]methanedithioic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-0.14974763066666655

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
211.325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.636033878684248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0293806621617025

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
51.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,1-dioxo-1λ⁶-thiolan-3-yl)amino]methanedithioic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1007

> <NAME>
Sulfocarbathione

> <CAS>
114654-31-8

> <SYNONYMS>
Sulfocarbathion; Sulfocarbathion k; Sulphocarbathione

> <TYPES>
Organic Compound; Pesticide; Amine; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 13 13  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1008

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)NC1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=WOZQBERUBLYCEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.03191539775556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.985383887

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(3,4-dichlorophenyl)carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.038336672

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
220.053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.930877673515656

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1017458814599816

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
52.1542

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-(3,4-dichlorophenyl)carbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1008

> <NAME>
Swep

> <CAS>
1918-18-9

> <SYNONYMS>
3,4-Dichlorocarbanilic acid methyl ester; Carbamic acid, (3,4-dichlorophenyl)-, methyl ester; Carbanilic acid, 3,4-dichloro-, methyl ester; Carbanilic acid, 3,4-dichloro-, methyl ester (7ci); Carbanilic acid, 3,4-dichloro-, methyl ester (7ci)(8ci); Caswell No. 818; MCC; Methyl 3,4-dichlorocarbanilate; Methyl 3,4-dichlorophenylcarbamate; Methyl N-(3,4-dichlorophenyl)carbamate; Methyl-N-(3,4-dichlorophenyl) carbamate; Methylester kyseliny 3,4-dichlorkarbanilove; Swepl

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 15 15  0  0  0  0            999 V2000
   -0.6284   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1009

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C1SC(C)(C)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O3S/c1-8(2)5(12)11(4)6(15-8)10-14-7(13)9-3/h1-4H3,(H,9,13)/b10-6+

> <INCHI_KEY>
InChIKey=NPYQHCFKDKPILU-UXBLZVDNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.95417498518181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
231.067761987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,5,5-trimethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.989945225

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
231.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.801308997404824

> <JCHEM_PKA_STRONGEST_BASIC>
-5.681530040668629

> <JCHEM_POLAR_SURFACE_AREA>
70.99999999999999

> <JCHEM_REFRACTIVITY>
56.1901

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5,5-trimethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1009

> <NAME>
Tazimcarb

> <CAS>
40085-57-2

> <SYNONYMS>
(EZ)-3,5,5-trimethyl-2-methylcarbamoyloxyimino-1,3-thiazolidin-4-one; (EZ)-N-methyl-1-(3,5,5-trimethyl-4-oxo-1,3-thiazolidin-2-ylideneaminooxy)formamide; 3,5,5-trimethyl-2,4-thiazolidinedione 2-[O-[(methylamino)carbonyl]oxime]

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 20 20  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1010

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)

> <INCHI_KEY>
InChIKey=PNRAZZZISDRWMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74172336137316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.204179113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-methylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
5.074171253000001

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
277.4018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77051785884538

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
83.13680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butyl-4-methylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1010

> <NAME>
Terbucarb

> <CAS>
1918-11-2

> <SYNONYMS>
2,6-Di-t-butyl-4-methylphenyl-N-methylcarbamate; 2,6-Di-t-butyl-p-tolyl methylcarbamate; 2,6-Di-tert-butyl-p-tolyl methylcarbamate; AZAC; AZAK; AZAR; Carbamic acid, methyl-, 2,6-di-tert-butyl-P-tolyl ester; Caswell No. 294; Hercules 9573; Mbpmc; Terbutol

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 08251413482D          

 13 13  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0094

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C=C(C=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3

> <INCHI_KEY>
InChIKey=RMBFBMJGBANMMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.620773001155579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
182.03275669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2,4-dinitrobenzene

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.366635584

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
182.1335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
45.7486

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0094

> <NAME>
2,4-Dinitrotoluene

> <CAS>
121-14-2

> <SYNONYMS>
1-Methyl-2,4-dinitrobenzene; 2,4-Dinitro-1-methylbenzene; 2,4-Dinitromethylbenzene; 2,4-Dinitrotoluol; 2,4-DNT; 4-Methyl-1,3-dinitrobenzene; DNT

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Plasticizer; Aromatic Hydrocarbon; Explosive Agent; Nitrite; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 16 16  0  0  0  0            999 V2000
   -1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -5.7454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1011

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

> <INCHI_KEY>
InChIKey=QHTQREMOGMZHJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.733991870118956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
257.064112536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16ClNOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl{[(4-chlorophenyl)methyl]sulfanyl}formamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.7293401849999994

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
257.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
71.14240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saturno

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1011

> <NAME>
Thiobencarb

> <CAS>
28249-77-6

> <SYNONYMS>
(S-(4-Chlorobenzyl)N,N-diethylthiolcarbamate); Benthiocarb; Bolero; Carbamic acid, diethylthio-, S-(P-chlorobenzyl) ester; Caswell No. 207DA; Diptevur; P-chlorobenzyl diethylthiolcarbamate; S-((4-Chlorophenyl)methyl) diethylcarbamothioate; S-((4-Chlorophenyl)methyl)diethylcarbamothioate; S-(4-Chlorobenzyl) diethylthiocarbamate; S-(4-Chlorobenzyl) diethylthiolcarbamate; S-(4-chlorobenzyl)-N,N-diethylthiocarbamate; S-(p-chlorobenzyl) diethylthiocarbamate; S-4-Chlorobenzyl diethylthiocarbamate; Saturn; Saturn (herbicide); Saturn (pesticide); Saturno; Siacarb; Tamariz

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 13 12  0  0  0  0            999 V2000
   -1.6204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1012

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C(C)SCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2S/c1-6(13-5-3-4-8)10-12-7(11)9-2/h3,5H2,1-2H3,(H,9,11)/b10-6+

> <INCHI_KEY>
InChIKey=IWRFWZPCCDGEFJ-UXBLZVDNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.42004277273019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
201.057197301

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[(2-cyanoethyl)sulfanyl]ethylidene}amino N-methylcarbamate

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.38884807633333285

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
201.246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.941230440951276

> <JCHEM_PKA_STRONGEST_BASIC>
0.17021433832967392

> <JCHEM_POLAR_SURFACE_AREA>
74.47999999999999

> <JCHEM_REFRACTIVITY>
50.067600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[(2-cyanoethyl)sulfanyl]ethylidene}amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1012

> <NAME>
Thiocarboxime

> <CAS>
25171-63-5

> <SYNONYMS>
3-Thiapentan-2-one, 5-cyano-, O-(methylcarbamoyl)oxime; Talcord

> <TYPES>
Organic Compound; Pesticide; Amine; Nitrile; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 21 20  0  0  0  0            999 V2000
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1013

> <DATABASE_NAME>
t3db

> <SMILES>
CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+

> <INCHI_KEY>
InChIKey=XDOTVMNBCQVZKG-MKICQXMISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.157972640180795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
354.049017154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N4O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(methylsulfanyl)ethylidene]amino N-methyl-N-[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]carbamate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.4745997616666666

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
354.469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4487059869577451

> <JCHEM_POLAR_SURFACE_AREA>
83.8

> <JCHEM_REFRACTIVITY>
84.666

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(methylsulfanyl)ethylidene]amino N-methyl-N-[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1013

> <NAME>
Thiodicarb

> <CAS>
59669-26-0

> <SYNONYMS>
(3EZ,12EZ)-3,7,9,13-tetramethyl-5,11-dioxa-2,8,14-trithia-4,7,9,12-tetraazapentadeca-3,12-diene-6,10-dione; Dimethyl N,N′-[thiobis[(methylimino)carbonyloxy]]bis[ethanimidothioate]

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 14 13  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1014

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C(CSC)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-

> <INCHI_KEY>
InChIKey=FZSVSABTBYGOQH-XFFZJAGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.02251972591745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.5618941476666666

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
218.316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.476053512591523

> <JCHEM_PKA_STRONGEST_BASIC>
1.2868011412976854

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
58.924

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiofanox

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1014

> <NAME>
Thiofanox

> <CAS>
39196-18-4

> <SYNONYMS>
3,3-Dimethyl-1-methylthiobutanone O-methylcarbamoyloxime; Benelux; Caswell No. 368BB; Dacamox; RCRA waste no. P045; Rcra waste number P045; Thiofanocarb; Thiophanox

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 14 13  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1015

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CC)C(=O)S(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO2S/c1-4-7-8-11(6-3)10(12)14(13)9-5-2/h4-9H2,1-3H3

> <INCHI_KEY>
InChIKey=CLVBKBBNAPWYIO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.064387380964792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
219.129299611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-N-ethyl-1-(propane-1-sulfinyl)formamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.6396673800000001

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
219.344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7011005790015172

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
61.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl-N-ethyl-1-(propane-1-sulfinyl)formamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1015

> <NAME>
Tillam sulfoxide

> <CAS>
51892-60-5

> <SYNONYMS>
Tillam sulphoxide

> <TYPES>
Organic Compound; Amine; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 19 19  0  0  0  0            999 V2000
   -1.9520   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1016

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3

> <INCHI_KEY>
InChIKey=PHSUVQBHRAWOQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26245055895518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.165685117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(butan-2-yl)(benzylsulfanyl)formamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.003490348

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
279.441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
84.22320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiocarbazil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1016

> <NAME>
Tiocarbazil

> <CAS>
36756-79-3

> <SYNONYMS>
Carbamic acid, di-sec-butylthio-, S-benzyl ester; Caswell No. 082AA; Drepamon; N,n-di-sec-butyl-s-benzylthiocarbamate; S-(Phenylmethyl) bis(1-methylpropyl)carbamothioate; S-(Phenylmethyl) bis(1-methylpropyl)carbamothioate (9CI); S-benzyl di-sec-butylthiocarbamate; S-benzyl n,n-di-sec-butyl thiocarbamate; S-benzyl-n,n-di-sec-butyl thiocarbamate; S-benzyl-n,n-di-sec-butylthiocarbamate; S-Phenylmethyl-N,N-bis(1-methylpropyl)carbamothioate; Thiocarbazil; Tiocarbenil; Triocarbazil

> <TYPES>
Organic Compound; Amine; Ether; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 13 12  0  0  0  0            999 V2000
    2.9024    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.1822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033    2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1020

> <DATABASE_NAME>
t3db

> <SMILES>
CCCSC(=O)N(CCC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3

> <INCHI_KEY>
InChIKey=OKUGPJPKMAEJOE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.731178117105237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
203.134384989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dipropyl(propylsulfanyl)formamide

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.3251975309999997

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
203.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
60.04560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vernolate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1020

> <NAME>
Vernolate

> <CAS>
1929-77-7

> <SYNONYMS>
Carbamic acid, dipropylthio-,S-propyl ester; Caswell No. 711; Dipropylcarbamothioic acid S-propyl ester; Dipropylthiocarbamic acid S-propyl ester; N-propyl-di-n-propylthiolcarbamate; N-propyldi-n-propylthiocarbamate; Perbulate; Propyl dipropylthiolcarbamate; Propyl-n,n-dipropylthiolcarbamate; Propyl-n-di-n-propylthiolcarbamate; S-propyl dipropylcarbamothioate; S-propyl dipropylthiocarbamate; S-propyl-n,n-dipropylthiocarbamate; Vanalate; Vernam 7E; Vernam e vernam g surpass e; Vernam g; Vernolat; Vernolic acid

> <TYPES>
Organic Compound; Ether; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 13 13  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1021

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

> <INCHI_KEY>
InChIKey=WCJYTPVNMWIZCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69527725938228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.497480101

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772100549558047

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
50.846199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylylcarb

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1021

> <NAME>
Xylylcarb

> <CAS>
2425-10-7

> <SYNONYMS>
3,4-Dimethylphenol methylcarbamate; 3,4-Dimethylphenyl methylcarbamate; 3,4-Dimethylphenyl N-methylcarbamate; 3,4-Xylyl methylcarbamate; Carbamic acid, methyl-, 3,4-xylyl ester; Carbamic acid, N-methyl-, (3,4-dimethylphenyl) ester; Meobal; Methylcarbamic acid 3,4-xylyl ester; Phenol, 3,4-dimethyl-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204152D          

 18 21  0  0  0  0            999 V2000
   -0.2767    0.5907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -0.7236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.3151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -0.5913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.8936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -2.7984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1023

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

> <INCHI_KEY>
InChIKey=QBYJBZPUGVGKQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.84545225163621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
361.875716498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1³,⁶.0²,⁷]dodeca-4,9-diene

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.729266718666667

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MASS>
364.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.75679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1023

> <NAME>
Isodrin

> <CAS>
465-73-6

> <SYNONYMS>
Compound 711; Experimental insecticide 711; Isodrin (insecticide); Latka 711; Rcra waste number P060

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 22 23  0  0  0  0            999 V2000
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1024

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

> <INCHI_KEY>
InChIKey=ZCVAOQKBXKSDMS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94147709092542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.056190477666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
302.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088175488996406

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486023212152

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.71000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1024

> <NAME>
Allethrin

> <CAS>
584-79-2

> <SYNONYMS>
(+ )-Trans-bioallethrin; (+)-Allelrethonyl (+)-cis,trans-chrysanthemate; (+)-Allethronyl (+)-trans-chrysanthemumate; (+)-Trans-bioallethrin; (+)-trans-Chrysanthemumic acid ester OF (+-)-allethrolone; (+)-trans-Chrysanthemumic acid ester OF (.+-.)-allethrolone; (+-)-Allerethonyl (+-)-cis,trans-chrysanthemate; (.+-.)-Allelrethonyl (.+-.)-cis,trans-chrysanthemate; (.+/-.)-allelrethonyl (.+/-.)-cis,trans-chrysanthemate; 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester; 3-Allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate; 3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate; 3-Allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate; Allethrin coil; Allethrin I; ALLETHRIN-1; ALLETHRIN-2; Allethrine; Allethrolone ester OF chrysanthemummonocarboxylic acid; Alleviate; Allyl cinerin I; Allyl homolog of cinerin I; Allylrethronyl DL-cis-trans-chrysanthemate; Alpha-DL-trans-allethrin; Binamin forte; Bioaletrina; Bioaletrina (portuguese); Bioallethrin; Caswell No. 025; Cinerin I allyl homolog; Cis-allethrin; D-allethrin; D-allethrolone chrysanthemumate; D-allethrolone d-trans-chrysanthemumate; D-cis,trans-allethrin; D-t-allethrin; D-trans allethrin; Depallethrin; Duocide; Esbioallethrin; Esbiol; Esbiol concentrate; Esbiol TM Intermediate 3336; Esbiothrin; Esdepallethrine; Exthrin; Matox; MGK allethrin concentrate; Necarboxylic acid; Pallethrine; Pynamin; Pynamin-forte; Pyresin; Pyresyn; Pyrethrin; Pyrexcel; Pyrocide; S-bioallethrin; Trans-(+)-allethrin; Trans-allethrin; Wasp killer II; Wasp stopper CF

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 25 27  0  0  0  0            999 V2000
    8.1813   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -4.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -5.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -8.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -8.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -8.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -6.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 11 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1025

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=C(CC3=CC=CC=C3)O2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O3/c1-15(2)12-19-20(22(19,3)4)21(23)24-14-18-11-10-17(25-18)13-16-8-6-5-7-9-16/h5-12,19-20H,13-14H2,1-4H3

> <INCHI_KEY>
InChIKey=SSUJIHXQXFBEJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07619963294579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
338.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-benzylfuran-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.9876142739999985

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
338.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2066219229996284

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
99.75710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-benzylfuran-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1025

> <NAME>
Cismethrin

> <CAS>
35764-59-1

> <SYNONYMS>
(+)-cis-resmethrin; 5-Benzyl-3-furylmethyl (+)-cis-chrysanthemate; 5-benzyl-3-furylmethyl(1.R)-cis-chrysanthemate; cismethrin, 14C-labeled, (1R-cis)-isomer; Cismethrin, cis-(+-)-isomer; Cismethrin, cis-(-)-isomer

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 26 28  0  0  0  0            999 V2000
    8.6842   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  6 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1026

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

> <INCHI_KEY>
InChIKey=SBNFWQZLDJGRLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.83399628451273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
350.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
5.571767122333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
350.4507

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086146927211667

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
103.83830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenothrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1026

> <NAME>
Phenothrin

> <CAS>
26002-80-2

> <SYNONYMS>
(+)-Cis-fenothrin; (+/-)-phenoxybenzyl-cis,trans-chrysanthemate; (-)-Trans-phenothrin; 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester; 3-Phenoxybenzyl (+-)-cis-trans-chrysanthemate; 3-Phenoxybenzyl (1RS)-cis,trans-chrysanthemate; 3-Phenoxybenzyl chrysanthemate; 3-Phenoxybenzyl D-Z/E chrysanthemate; Anchimanaito 20S; Anvil; Caswell No. 652B; D-phenothrin; D-phenthrin (trans); Delta-(cis-trans)-phenothrin; Fenothrin; Forte; Multicide 2154; Multicide Concentrate F-2271; phenothrin, (1R-cis)-isomer; phenothrin, (1R-trans)-isomer; phenothrin, (1S-cis)-isomer; phenothrin, (1S-trans)-isomer; Phenothrin, (cis-(+-))-isomer; Phenothrin, (trans-(+-))-isomer; Phenothrine; Phenoxybenzyl (1R)-cis/trans chrysanthemate; Phenoxybenzyl chrysanthemate; Phenoxybenzyl-d-z/e-chrysanthemate; Phenoxythrin; Phonothrin; Pibutin; S 2539 (pesticide); Sumithrin; Sumitrin; Wellcide

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 25 27  0  0  0  0            999 V2000
    8.1813   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -4.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -5.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -8.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -8.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -8.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  2  0  0  0  0
 11 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1027

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3

> <INCHI_KEY>
InChIKey=VEMKTZHHVJILDY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92592282660284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
338.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.067613150333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
338.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941315231924194

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
99.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
for-syn

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1027

> <NAME>
Resmethrin

> <CAS>
10453-86-8

> <SYNONYMS>
(+)-trans-resmethrin; (5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate; (5-Benzyl-3-furyl)methyl chrysanthemate; 1R-trans-Resemethrin; 1S, cis-Resmethrin; 5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl (+-)-cis-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate (8CI); 5-Benzyl-3-furylmethyl (1RS)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1rs,3rs;1rs,3sr)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate; 5-Benzyl-3-furylmethyl(+)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl(+-)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl(.+/-.)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl-d-trans-crysanthemate; 5-Benzylfurfuryl chrysanthemate; Ari-b; Benzofuroline; Benzyfuroline; Biobenzyfuroline; Bioresmethhrin; Bioresmethrin (d trans isomer); Bioresmethrine; Bioresmetrina; Caswell No. 083E; Chryson; Chrysron; Combat white FLY insecticide; Crossfire; D-resmethrin; d-trans-((5-Benzyl-3-furyl)methyl)chrysanthemumate; d-trans-(5-Benzyl-3-furyl)methyl chrysanthemate; D-trans-chrysron; D-trans-resmethrin; Dimethyl 3-(2-methyl-1-propenyl)cyclopropanecarboxylate; Enforcer; For-SYN; Isathrine; Isatrin; Mixture name; Penick 1382; Penick 1390; Penick SBP 1382; Penncapthrin; Premgard; Pynosect; Pyresthrin; Pyretherm; Pyrethroid NRDC 107; Pyrethroids; Raid flying insect killer; Resbuthrin; Resmethrine; Resmetrina; S.B. Penick 1382; SB Pennick 1382; Scourge; Sun-bugger; Sun-Bugger 4; Synthrin; Syntox; Vectrin; Whitmire PT-110

> <TYPES>
Organic Compound; Pesticide; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 24 26  0  0  0  0            999 V2000
   -5.8804   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -3.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -3.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1028

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

> <INCHI_KEY>
InChIKey=CXBMCYHAMVGWJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7303416311128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
331.178358293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.089868367666668

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
331.4061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100562613051367

> <JCHEM_POLAR_SURFACE_AREA>
63.68

> <JCHEM_REFRACTIVITY>
90.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1028

> <NAME>
Tetramethrin

> <CAS>
7696-12-0

> <SYNONYMS>
(1-Cyclohexene-1,2-dicarboximido)methyl chrysanthemate; (1-Cyclohexene-1,2-dicarboximido)methyl chrysanthemumate; Cyclohexene-1-dicarboximidomethylchrysanthemate; Etramethrin isomer; Killgerm PY-kill w; N-(Chrysanthemoxymethyl)-1-cyclohexene-1,2-dicarboximide; Neo-pynamin; Neopinamin; Neopinamine; Neopynamin; Phthalthrin; PY-kill; Tetramethrin isomer

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Pyrethroid; Amide; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 38 40  0  0  1  0            999 V2000
    2.5279   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.6480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.6480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  2  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1029

> <DATABASE_NAME>
t3db

> <SMILES>
N#C[C@@H](OC(=O)[C@H]1C(C)(C)[C@H]1\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

> <INCHI_KEY>
InChIKey=YLFSVIMMRPNPFK-WEQBUNFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.98831971504275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
541.132392017

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H21F6NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-3-[(1Z)-3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
6.464984628

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
541.4391

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.017324858721938

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619179091170313

> <JCHEM_PKA_STRONGEST_BASIC>
-6.658818146368405

> <JCHEM_POLAR_SURFACE_AREA>
85.62000000000002

> <JCHEM_REFRACTIVITY>
121.34710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrinathrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1029

> <NAME>
Acrinathrin

> <CAS>
101007-06-1

> <SYNONYMS>
(S)-a-Cyano-3-phenoxybenzyl (Z)-(1R,3S)-2,2-dimethyl-3-[2-(2,2,2-trifluoro-1-trifluoromethylethoxycarbonyl)vinyl]cyclopropanecarboxylate; (S)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-oxoprop-1-en-1-yl}-2,2-dimethylcyclopropanecarboxylate; Rufast

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 30 33  0  0  0  0            999 V2000
    1.6197   -0.6211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -0.6211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -3.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -4.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -4.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -4.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -4.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -6.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -8.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -8.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -8.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -2.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  2  0  0  0  0
 12 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1030

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1(Cl)CC1(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H17Cl2NO3/c25-24(26)16-23(24,18-9-3-1-4-10-18)22(28)30-21(15-27)17-8-7-13-20(14-17)29-19-11-5-2-6-12-19/h1-14,21H,16H2

> <INCHI_KEY>
InChIKey=LSFUGNKKPMBOMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.198399269102524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
437.058548829

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H17Cl2NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2-dichloro-1-phenylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.103131088

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
438.303

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618750323334952

> <JCHEM_PKA_STRONGEST_BASIC>
-7.243889904185156

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
115.23900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclosal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1030

> <NAME>
Cycloprothrin

> <CAS>
63935-38-6

> <SYNONYMS>
(RS)-alpha-cyano-3-phenoxybenzyl (rs)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 29 31  0  0  0  0            999 V2000
    2.5279   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  2  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1031

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

> <INCHI_KEY>
InChIKey=QQODLKZGRKWIFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19529779163691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
433.064777066

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18Cl2FNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.586689641333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
434.288

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.311150635819482

> <JCHEM_PKA_STRONGEST_BASIC>
-7.139394771850656

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
119.30800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-cyfluthrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1031

> <NAME>
Cyfluthrin

> <CAS>
68359-37-5

> <SYNONYMS>
(R,S)-alpha-Cyano-4-fluoro-3-phenoxybenzyl-(1R,S)-cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate; (RS)-.alpha.-Cyano-4-fluoro-3-phenoxybenzyl (1RS,3RS; (RS)-a-Cyano-4-fluoro-3-phenoxybenzyl (1RS,3RS; b-Cyfluthrin; BAY-FCR 1272; Baythroid; Baythroid 2; Baythroid h; Baythroid(r); Baytroid; Beta-cyfluthrin; Bulldock; Caswell No. 266E; Cyfluthin; Cyfluthrine; Cyfoxylate; Cylence; Eulan SP; Responsar; Solfac; Syfrutrin

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Insecticide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0097

> <DATABASE_NAME>
t3db

> <SMILES>
CC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3

> <INCHI_KEY>
InChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.354037673293911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
131.930033217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3Cl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trichloroethane

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.075951796

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
133.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.2173

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0097

> <NAME>
1,1,1-Trichloroethane

> <CAS>
71-55-6

> <SYNONYMS>
1,1,1 Trichloroethane; 1,1,1-TCE; 1,1,1-Trichloraethan; 1,1,1-Trichlorathan; 1,1,1-Trichlorethane; 1,1,1-Trichloro-2-(O-chlorophenyl)-2-(p-chlorophenyl)ethane; 1,1,1-Trichloro-Ethane; 1,1,1-Tricloroetano; 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane; Aerothene TT; alpha-T; alpha-Trichloroethane; CH3CCl3; Chlorotene; Chlorothane NU; Chlorothene; Chlorten; Cleanite; Distillex DS1; Ethana; Ethana NU; Genklene LB; ICI-CF 2; Inhibisol; Methyl-Chloroform; Methylchloroform; Methyltrichloromethane; Solvethane; Tafclean; Tri-ethane; Trichloro-1,1,1-ethane; Trichloroethane; Trichloromethylmethane

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 31 33  0  0  0  0            999 V2000
    2.5279   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  2  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1032

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-

> <INCHI_KEY>
InChIKey=ZXQYGBMAQZUVMI-UNOMPAQXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25137658930258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
449.100555801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H19ClF3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.677484504666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MASS>
449.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196455437026

> <JCHEM_PKA_STRONGEST_BASIC>
-7.132481451454785

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
110.01420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyano(3-phenoxyphenyl)methyl 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1032

> <NAME>
Cyhalothrin

> <CAS>
68085-85-8

> <SYNONYMS>
3-(2-Chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester; Commodore; Coopertix; ICON; Karate insecticide; Lambclacyhalothrin; Lambda-cyhalothrin; Lambdacyhalothrin; Matador; Sentinel

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 28 30  0  0  0  0            999 V2000
    0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  2  0  0  0  0
 13 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1033

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3

> <INCHI_KEY>
InChIKey=FJDPATXIBIBRIM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.884657127152806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
375.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.319655585

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
375.4602

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196455774256

> <JCHEM_PKA_STRONGEST_BASIC>
-7.132473880454553

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
108.64750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyphenothrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1033

> <NAME>
Cyphenothrin

> <CAS>
39515-40-7

> <SYNONYMS>
D.d-t-cyphenothrin; Gokilaht; S 2703 forte

> <TYPES>
Organic Compound; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 28 30  0  0  0  0            999 V2000
    2.5279   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  2  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1034

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

> <INCHI_KEY>
InChIKey=KAATUXNTWXVJKI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.097010774825335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
415.074198893

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19Cl2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.4439877050000005

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
416.297

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196455098287

> <JCHEM_PKA_STRONGEST_BASIC>
-7.132488342210394

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
119.09160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ustaad

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1034

> <NAME>
Cypermethrin

> <CAS>
52315-07-8

> <SYNONYMS>
.alpha.-cypermethrin; Agrothrin; alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate; Ambush c; Ambush CY; AMMO; Ammo (pesticide); Antiborer 3767; Ardap; Arrivo; Asymmethrin; Barricade; Barricade (insecticide); Barricade 10EC; Basathrin; Beta-cypermethrin; Caswell No. 268AA; Chinmix; Cis-cypermethrin; COLT; Creokhin; Cymbush; Cympa-ti; Cymperator; Cypemethrim; Cypercare; Cyperco; Cypercopal; Cyperil; Cyperkill; Cypermethrin-25EC; Cypermethrine; Cypersect; Cypor; Cyrux; Demon; Demon TC; Drago; Dysect; Ecofleece sheep dip (non-op); Ectomin; Ectopor; Excis; Fenom; Fenom (pesticide); Flectron; FURY; Fury insecticide; Hilcyperin; Kalif super; Kordon; Kreokhin; Mustang; Neramethrin; Neramethrin EC 50; Nurele; Nurelle; Polytrin; Ripcord; Rycopel; Sherpa; Siperin; Supercypermethrin; Supercypermethrin forte; Theta-cypermethrin; Topclip parasol; Toppel; Ustaad; Vucht 424; Zeta-cypermethrin; Zetagard

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Insecticide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400432D          

 30 32  0  0  0  0            999 V2000
    1.8711    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    6.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  3  0  0  0  0
 28 25  2  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1037

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

> <INCHI_KEY>
InChIKey=NYPJDWWKZLNGGM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10442046461737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
419.128821282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22ClNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
6.608155640333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
419.9

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618983617871349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919722420367846

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
116.32619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tirade

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1037

> <NAME>
Fenvalerate

> <CAS>
51630-58-1

> <SYNONYMS>
a-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)-3-methylbutyrate; Agrofen; alpha-Cyano-3-phenoxybenzyl 2-(4-chlorophenyl)isovalerate; Aqmatrine; Asana; Belmark; Cyano(3-phenoxyphenyl)methyl 4-chloro-a-(1-methylethyl)benzeneacetate, 9CI; Ectrin; Esfenvalerate; Evercide 2362; Fenaxin; Fenkem; Fenkill; Fenoxin; Fenval; Fenvaleric acid; Phenoxin; Phenvalerate; Pydrin; Sumicidin

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 61 67  0  0  0  0            999 V2000
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    6.8704   -4.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327    3.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4172    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -6.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -7.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4844   -8.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  2  0  0  0  0
 44 54  1  0  0  0  0
 32 55  1  0  0  0  0
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 26 55  1  0  0  0  0
 55 56  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
  3 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1042

> <DATABASE_NAME>
t3db

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)OC5CC(CC=C2C)OC2(C5)OC(C(C)C)C(C)C=C2)C34O)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+

> <INCHI_KEY>
InChIKey=ZFUKERYTFURFGA-VOPGCZCJSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
94.15332808578842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
858.476556948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H70O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21',24'-dihydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
5.403864260000002

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
859.0503

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097735979488

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904935832085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449075134180017

> <JCHEM_POLAR_SURFACE_AREA>
170.06

> <JCHEM_REFRACTIVITY>
226.57880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21',24'-dihydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-isopropyl-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1042

> <NAME>
Avermectin B1b

> <CAS>
65195-56-4

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Avermectin; Bacterial Toxin; Lachrymator; Natural Compound

$$$$

  Mrv0541 02241205022D          

 63 69  0  0  1  0            999 V2000
   12.5599    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -3.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4550   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -4.4809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5775   -5.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4444   -3.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6706   -2.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -2.4546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1992   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -2.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -3.1571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9170   -2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 25 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 53 52  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  9 56  1  0  0  0  0
 53 57  1  0  0  0  0
 44 57  1  0  0  0  0
 47 57  1  0  0  0  0
 57 58  1  1  0  0  0
 11 59  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
  5 62  1  0  0  0  0
 62 63  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D1043

> <DATABASE_NAME>
t3db

> <SMILES>
CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1

> <INCHI_KEY>
InChIKey=CXEGAUYXQAKHKJ-NSBHKLITSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
97.98335428068881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
885.523841491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H75NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
6.174131521999999

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
886.1187

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.665913369826498

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553786990208813

> <JCHEM_PKA_STRONGEST_BASIC>
9.34054985091964

> <JCHEM_POLAR_SURFACE_AREA>
161.85999999999999

> <JCHEM_REFRACTIVITY>
237.61190000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emamectin B1a

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1043

> <NAME>
Emamectin B1a

> <CAS>
121124-29-6

> <SYNONYMS>
emamectin B1a; Emamectin b1a

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Avermectin; Bacterial Toxin; Lachrymator; Natural Compound

$$$$

  Mrv0541 09051417122D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0099

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.893957181994006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
106.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethylbenzene

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.931235870333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
106.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.7002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0099

> <NAME>
Ethylbenzene

> <CAS>
100-41-4

> <SYNONYMS>
Aethylbenzol; alpha-methyltoluene; Ethylbenzol; Phenylethane

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aromatic Hydrocarbon; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 62 68  0  0  1  0            999 V2000
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    8.4844   -8.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -7.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3619   -7.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0130   -7.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750   -6.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239   -5.8860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0596   -6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -7.0138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1821   -7.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370   -5.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858   -4.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5216   -4.8728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4084   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -4.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -3.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7478   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3990   -3.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1633   -3.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0684    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 35 37  2  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 42 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 50 60  1  0  0  0  0
 38 61  1  0  0  0  0
 29 61  1  0  0  0  0
 32 61  1  0  0  0  0
 61 62  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D1044

> <DATABASE_NAME>
t3db

> <SMILES>
CN[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@H](C)O[C@H](C[C@@H]1OC)O[C@H]1[C@@H](C)\C=C\C=C2/CO[C@@H]3[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]4C[C@@H](C\C=C1/C)O[C@@]1(C=C[C@H](C)[C@@H](C(C)C)O1)C4)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C48H73NO13/c1-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)43(26(3)13-12-14-32-24-55-45-41(50)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-11)44(31(8)57-39)60-38-21-36(53-10)40(49-9)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,47+,48+/m0/s1

> <INCHI_KEY>
InChIKey=DXIOOXFZLKCVHK-UTAOKEBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
96.00191221274002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
871.508191427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H73NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
5.729562857

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
872.0921

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.665913369826502

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55378699020881

> <JCHEM_PKA_STRONGEST_BASIC>
9.340549850919638

> <JCHEM_POLAR_SURFACE_AREA>
161.86

> <JCHEM_REFRACTIVITY>
233.0109000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emamectin B1b

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1044

> <NAME>
Emamectin B1b

> <CAS>
121424-52-0

> <SYNONYMS>
emamectin B1b; Emamectin b1b

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Avermectin; Bacterial Toxin; Lachrymator; Natural Compound

$$$$

  Mrv0541 02241205022D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1046

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3O2/c8-7(9)3-4-5-1-2-6-4/h3,5-6H,1-2H2

> <INCHI_KEY>
InChIKey=OHXNZFJZRFHBLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.537721837345666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.053826483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(nitromethylidene)imidazolidine

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-0.3688478386666669

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
129.1173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2739623507052484

> <JCHEM_POLAR_SURFACE_AREA>
69.88

> <JCHEM_REFRACTIVITY>
40.431200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)imidazolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1046

> <NAME>
2-(Nitromethylene)imidazolidine

> <CAS>
13623-98-8

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
T3D1047

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC\C1=C\[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O2/c1-7-4-2-3-6(7)5-8(9)10/h5H,2-4H2,1H3/b6-5-

> <INCHI_KEY>
InChIKey=BJFPEODODUCJLP-WAYWQWQTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.01357376920956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-1-methyl-2-(nitromethylidene)pyrrolidine

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.2335728806666666

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MASS>
142.1558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.653629676725241

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
38.5958

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-methyl-2-(nitromethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1047

> <NAME>
(2Z)-1-Methyl-2-(nitromethylidene)pyrrolidine

> <CAS>
26171-05-1

> <SYNONYMS>
1-Methyl-2-(nitromethylene)pyrrolidine; 1-Methyl-2-nitromethylene-pyrrolidine

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 11 11  0  0  0  0            999 V2000
    0.1421    3.4257    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5724    2.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1048

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)\C=C1\CCCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O2/c10-9(11)6-7-4-2-1-3-5-8-7/h6,8H,1-5H2/b7-6-

> <INCHI_KEY>
InChIKey=VVTVZDUKYJWIDH-SREVYHEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.724938167647965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(nitromethylidene)azepane

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.7396622733333335

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
156.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.686784179447349

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
42.503099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(nitromethylidene)azepane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1048

> <NAME>
2-Nitromethylene-azepane

> <CAS>
61018-99-3

> <SYNONYMS>
(2Z)-2-(nitromethylidene)azepane

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1049

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)\C=C1\CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O2/c9-8(10)5-6-3-1-2-4-7-6/h5,7H,1-4H2/b6-5-

> <INCHI_KEY>
InChIKey=SKKTZJVNTSSCLS-WAYWQWQTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.096736723497997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
142.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(nitromethylidene)piperidine

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.2950936083333333

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
142.1558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3784999181385955

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
37.9021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(nitromethylidene)piperidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1049

> <NAME>
2-Nitromethylene-piperidine

> <CAS>
50902-03-9

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 16 17  0  0  0  0            999 V2000
    3.4656   -0.4741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1051

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1SCCN1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2S/c14-13(15)9-11-12(6-7-16-11)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2/b11-9-

> <INCHI_KEY>
InChIKey=TULKOBWQIRTXSH-LUAWRHEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.653632663211056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.061948328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-benzyl-2-(nitromethylidene)-1,3-thiazolidine

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
2.584111872

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
236.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.136588296145812

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
74.88760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-2-(nitromethylidene)-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1051

> <NAME>
(2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine

> <CAS>
94776-91-7

> <SYNONYMS>
(2e)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine; 2-(Nitromethylene)-3-(phenylmethyl)thiazolidine; 3-Benzyl-2-nitromethylenethiazolidine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 08261423172D          

 10 10  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1053

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C1\NCCS1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h3,5H,1-2H2/b4-3+

> <INCHI_KEY>
InChIKey=IDEZECZCLMOIJN-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.975697187824332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
146.014998136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-(nitromethylidene)-1,3-thiazolidine

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
0.47659081733333314

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
146.168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6855776368618536

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
44.9803

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(nitromethylidene)-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1053

> <NAME>
Thiazolidine, 2-(nitromethylene)

> <CAS>
94662-61-0

> <SYNONYMS>
2-(Nitromethylene)thiazolidine; 2-[(E)-nitromethylidene]-1,3-thiazolane

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1055

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1NCCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2/b5-4-

> <INCHI_KEY>
InChIKey=LZTIMERBDGGAJD-PLNGDYQASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.873020768441084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
160.0306482

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8N2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(nitromethylidene)-1,3-thiazinane

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.6924580163333334

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
160.194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1785546764034291

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
49.691700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)-1,3-thiazinane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1055

> <NAME>
(2E)-2-(Nitromethylidene)-1,3-thiazinane

> <CAS>
58842-20-9

> <SYNONYMS>
(2e)-2-(Nitromethylidene)-1,3-thiazinane; Tetrahydro2-(nitromethylene)-2H-1,3-Thiazine

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1056

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1NCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2S/c7-6(8)3-4-5-1-2-9-4/h3,5H,1-2H2/b4-3-

> <INCHI_KEY>
InChIKey=IDEZECZCLMOIJN-ARJAWSKDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.946003875094586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
146.014998136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(nitromethylidene)-1,3-thiazolidine

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
0.47659081733333314

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
146.168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6855776368618554

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
44.98030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1056

> <NAME>
2-(Nitromethylidene)-1,3-thiazolidine

> <CAS>
94662-60-9

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 11 11  0  0  0  0            999 V2000
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
T3D1058

> <DATABASE_NAME>
t3db

> <SMILES>
CCN1CCC\C1=C\[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O2/c1-2-8-5-3-4-7(8)6-9(10)11/h6H,2-5H2,1H3/b7-6-

> <INCHI_KEY>
InChIKey=MSXAUUYIGJZVTR-SREVYHEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.877900342482626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
156.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-1-ethyl-2-(nitromethylidene)pyrrolidine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.5903808353333335

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
156.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.951532905520701

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
43.34439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-ethyl-2-(nitromethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1058

> <NAME>
(2Z)-1-Ethyl-2-(nitromethylidene)pyrrolidine

> <CAS>
26171-04-0

> <SYNONYMS>
1-Ethyl-2-(nitromethylene)pyrrolidine

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204082D          

 16 17  0  0  0  0            999 V2000
    3.4656   -0.4741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1060

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCN1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c15-14(16)10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2/b12-10+

> <INCHI_KEY>
InChIKey=QGRRJDFZPVWRGG-ZRDIBKRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.91178842734297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
218.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-2-(nitromethylidene)pyrrolidine

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.9580459979999998

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
218.2518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.667493458808085

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
63.20840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzyl-2-(nitromethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1060

> <NAME>
(2Z)-1-Benzyl-2-(nitromethylidene)pyrrolidine

> <CAS>
57734-58-4

> <SYNONYMS>
1-(Benzyl)-2-(nitromethylene)pyrrolidine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 16 17  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1061

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)\C=N\NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N3O2/c15-14(16)8-12-13-11-6-5-9-3-1-2-4-10(9)7-11/h1-8,13H/b12-8+

> <INCHI_KEY>
InChIKey=YYXCMCDLDSISNV-XYOKQWHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.557829279395968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
215.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[(naphthalen-2-yl)amino]-N,N-dioxomethanimidamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.578534519333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
215.2081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.161320235331086

> <JCHEM_PKA_STRONGEST_BASIC>
-3.806655222525222

> <JCHEM_POLAR_SURFACE_AREA>
70.21

> <JCHEM_REFRACTIVITY>
60.9542

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N'-(naphthalen-2-ylamino)-N,N-dioxomethanimidamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1061

> <NAME>
2-[(2E)-2-(Nitromethylene)hydrazino]naphthalene

> <CAS>
302544-16-7

> <SYNONYMS>
2-[(2e)-2-(nitromethylene)hydrazino]naphthalene; 2-[(2e)-2-(Nitromethylene)hydrazino]naphthalene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
T3D1062

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC\C1=C/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O2/c1-7-4-2-3-6(7)5-8(9)10/h5H,2-4H2,1H3/b6-5+

> <INCHI_KEY>
InChIKey=BJFPEODODUCJLP-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.079269775042414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-methyl-2-(nitromethylidene)pyrrolidine

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.2335728806666666

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MASS>
142.1558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.653629676725241

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
38.5958

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-methyl-2-(nitromethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1062

> <NAME>
(2E)-1-Methyl-2-(nitromethylidene)pyrrolidine

> <CAS>
94662-64-3

> <SYNONYMS>
(2E)-1-methyl-2-(nitromethylene)pyrrolidine; (2e)-1-Methyl-2-(nitromethylidene)pyrrolidine

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

 12 12  0  0  0  0            999 V2000
    2.9760    1.9462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1064

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)\C=C1\CCCN1CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2/c8-3-5-9-4-1-2-7(9)6-10(11)12/h6H,1-2,4-5H2/b7-6-

> <INCHI_KEY>
InChIKey=UUBCVVUIZRGQQU-SREVYHEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.740672358858692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
167.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2Z)-2-(nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.23049494433333306

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
167.1653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9899783410613345

> <JCHEM_POLAR_SURFACE_AREA>
72.85

> <JCHEM_REFRACTIVITY>
43.6597

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z)-2-(nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1064

> <NAME>
[2-(Nitromethylene)-1-pyrrolidinyl]acetonitrile

> <CAS>
91417-82-2

> <SYNONYMS>
2-[2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile; [(2Z)-2-(Nitromethylene)pyrrolidin-1-yl]acetonitrile

> <TYPES>
Organic Compound; Pesticide; Amine; Cyanide Compound; Nitrile; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

 17 19  0  0  0  0            999 V2000
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    2.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639    2.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1065

> <DATABASE_NAME>
t3db

> <SMILES>
C(N1CCCCC2=CC=CC=C12)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3/c1-2-7-13-12(5-1)6-3-4-10-17(13)11-14-15-8-9-16-14/h1-2,5,7H,3-4,6,8-11H2,(H,15,16)

> <INCHI_KEY>
InChIKey=TZYNTOLBNMSWOH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.419566768237047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
229.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1H-1-benzazepine

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.0809449069999992

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
229.3208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.252044979449725

> <JCHEM_POLAR_SURFACE_AREA>
27.63

> <JCHEM_REFRACTIVITY>
70.78650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1065

> <NAME>
1-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine

> <CAS>
24483-78-1

> <SYNONYMS>
1-(4,5-dihydro-1H-Imidazol-2-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine; 2-Nitromethylene-1,2,4,5-tetrahydro-3(3H)-benzazepine

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

 15 16  0  0  0  0            999 V2000
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
T3D1066

> <DATABASE_NAME>
t3db

> <SMILES>
CCN1CC2CCCCC2\C1=C\[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2/c1-2-12-7-9-5-3-4-6-10(9)11(12)8-13(14)15/h8-10H,2-7H2,1H3/b11-8-

> <INCHI_KEY>
InChIKey=NGFPWRMWKFFWRD-FLIBITNWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.068522079160164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
210.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-2-ethyl-1-(nitromethylidene)-octahydro-1H-isoindole

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.7457379153333332

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
210.2728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.721969319485637

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
59.6874

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-2-ethyl-1-(nitromethylidene)-hexahydro-3H-isoindole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1066

> <NAME>
(3Z)-2-Ethyl-3-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-1H-isoindole

> <CAS>
56593-86-3

> <SYNONYMS>
2-Ethyloctahydro-1-(nitromethylene)-1H-isoindole

> <TYPES>
Organic Compound; Pesticide; Amine; Cyanide Compound; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
T3D1067

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC=CC(N\N=C\[N+]([O-])=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O4/c12-8(13)6-2-1-3-7(4-6)10-9-5-11(14)15/h1-5,10H,(H,12,13)/b9-5+

> <INCHI_KEY>
InChIKey=RASCTTJMDLLADA-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.693195613926413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
209.043655727

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(E)-(nitromethylidene)amino]amino}benzoic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.2466406706666664

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
209.1589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.415863299073475

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715853673456801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.807901834809782

> <JCHEM_POLAR_SURFACE_AREA>
107.50999999999999

> <JCHEM_REFRACTIVITY>
51.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(E)-(nitromethylidene)amino]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1067

> <NAME>
3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid

> <CAS>
91978-88-0

> <SYNONYMS>
3-[(2e)-2-(Nitromethylene)hydrazino]benzoic acid; 3-[(2e)-2-(Nitromethylidene)hydrazinyl]benzoate; 3-[(2e)-2-(Nitromethylidene)hydrazinyl]benzoic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Ester; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 13 14  0  0  0  0            999 V2000
    0.1494   -1.2051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3209   -0.3981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1069

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCN1CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O2/c12-11(13)7-9-2-1-5-10(9)6-8-3-4-8/h7-8H,1-6H2/b9-7+

> <INCHI_KEY>
InChIKey=JGZSQTNMSGRPHP-VQHVLOKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.255366636218195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
182.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclopropylmethyl)-2-(nitromethylidene)pyrrolidine

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0141501539999997

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
182.2197

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.362145839333599

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
50.5378

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(cyclopropylmethyl)-2-(nitromethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1069

> <NAME>
1-(Cyclopropylmethyl)-2-(nitromethylidene)pyrrolidine

> <CAS>
60737-54-4

> <SYNONYMS>
1-(Cyclopropylmethyl)-2-(nitromethylene)pyrrolidine

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 14 14  0  0  0  0            999 V2000
    3.4175    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
T3D1076

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(N)SSC1=C[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O4S2/c1-12-6(9)4-3(2-8(10)11)13-14-5(4)7/h2H,7H2,1H3/b3-2-

> <INCHI_KEY>
InChIKey=IAWCIGLAQKOOTG-IHWYPQMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.05004494527214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.97689807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-amino-3-(nitromethylidene)-3H-1,2-dithiole-4-carboxylate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.4172134306666664

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
234.253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6582321973596281

> <JCHEM_POLAR_SURFACE_AREA>
98.13999999999999

> <JCHEM_REFRACTIVITY>
64.63050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-amino-5-(nitromethylidene)-1,2-dithiole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1076

> <NAME>
Methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate

> <CAS>
78649-93-1

> <SYNONYMS>
Methyl (3Z)-5-amino-3-(nitromethylene)-3H-1,2-dithiole-4-carboxylate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

 21 21  0  0  0  0            999 V2000
   -3.3809   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.1730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1087

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3

> <INCHI_KEY>
InChIKey=HKPHPIREJKHECO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.87569881721923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
311.165206788

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.915370619333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
311.847

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.603291553577332

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228925228801091

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
87.80109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
machette

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1087

> <NAME>
Butachlor

> <CAS>
23184-66-9

> <SYNONYMS>
2',6'-Diethyl-N-butoxymethyl-2-chloroacetanilide; 2',6'-Diethyl-N-butoxymethyl-alpha-chloroacetanilide; 2,4-D, Alkanolamine salts; 2,4-Dow Weed Killer Formula 40; 2-Chloro-2', 6'-diethyl-N-(butoxymethyl)acetanilide; 2-Chloro-2',6'-Diethyl-N-(butoxymethyl)acetanilide; 2-Chloro-2,6-diethyl-N-(butoxymethyl)acetanilide; Amichlor; Bilchlor; Butaclor; Butanex; Caswell No. 119B; Cross country weed killer spray; Del SK heavy duty weed killer; Delchlor; Delchlor 5G; Dow Formula 40; Gormel's weed kil; Green light broadleaf weed killer; Hiltachlor; Home use weed killer; Lambast; Mach-mach; Machete; Machete (herbicide); Machette; N-(Butoxymethyl)-2-chloro-2',6'-diethylacetanilide; N-(Butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide; N-Butoxymethyl-alpha-chloro-2',6'-diethylacetanilide; Pillarsete; Rasayanchlor; Weedout

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Chloroacetanilide; Synthetic Compound

$$$$

  Mrv0541 09061400442D          

 20 20  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 15  2  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1088

> <DATABASE_NAME>
t3db

> <SMILES>
COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3

> <INCHI_KEY>
InChIKey=ZQEIXNIJLIKNTD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.509628308062076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.1203850950000014

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
279.3315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.797172277919817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.162128188624079

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
75.9203

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-metalaxyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1088

> <NAME>
(±)-Metalaxyl

> <CAS>
57837-19-1

> <SYNONYMS>
(+-)-Metalaxyl; (r)-Metalaxyl; (±)-metalaxyl; Allegiance; Apron; Apron 2E; Apron FL; Apron SD 35; Caswell No. 375AA; D,L-N-(2,6-Dimethylphenyl)-N-(2'-methoxyacetyl)alaninate de methyle; Mefenoxam; Metalasyl; Metalaxil; Metalaxyl; Metanaxin; Metasyl; Metaxanin; Methyl 2-[(methoxyacetyl)-2,6-dimethylanilino]propanoate; Methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-DL-alaninate; Methyl N-(2-methoxyacetyl)-N-(2,6-xylyl)-DL-alaninate; N-(2,6-Dimethylphenyl)-N-(methoxyacetyl)-alanine methyl ester; rac-Metalaxyl; Ridomil 2E; Ridomil 72WP; Ridomil vino; Subdue 2E; Subdue 5SP

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Ester; Chloroacetanilide; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 19 19  0  0  0  0            999 V2000
    4.6184   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1089

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

> <INCHI_KEY>
InChIKey=WVQBLGZPHOPPFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.775785247166112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.13390666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.453377022

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
283.794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.750045136112536

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104269512458126

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
78.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pennant

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1089

> <NAME>
Metolachlor

> <CAS>
51218-45-2

> <SYNONYMS>
Bicep; Bicep 6L; Caswell No. 188DD; Codal; DUAL; Dual 25G; Dual 720EC; Dual 8E; Dual 960 EC; Dual II; Dual magnum; Dual triple; Humextra; Metelilachlor; Metetilachlor; Metolachlor (pesticide/fertilizer mixture); Metolachlor technical; Metolachlor, herbicide (C15-H22-N-O2-Cl); Metolaclor; Ontrack 8E; Pace 6L; Pennant; Primagram; Primextra; Turbo; Yibingjiacaoan

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Ether; Amide; Chloroacetanilide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

 14 14  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1090

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(=O)CCl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

> <INCHI_KEY>
InChIKey=MFOUDYKPLGXPGO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.231010904151645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
211.076391782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-phenyl-N-(propan-2-yl)acetamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.385749041333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
211.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77052682239026

> <JCHEM_PKA_STRONGEST_BASIC>
-6.447717717502192

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
57.957500000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propachlor

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1090

> <NAME>
Propachlor

> <CAS>
1918-16-7

> <SYNONYMS>
2-Chloro-N-(1-methylethyl)-N-phenylacetamide; 2-Chloro-N-isopropyl-N-phenylacetamide; 2-Chloro-N-isopropylacetanilide; a-Chloro-n-isopropylacetanilide; Acilid; Albras propachlor; Albrass; alpha-chloro-N-Isopropylacetanilid; Alpha-chloro-n-isopropylacetanilide; Amber; Atlas orange; Bexton; Bexton 4L; Caswell No. 194; Chloressigsaeure-N-isopropylanilid; Chloro-n-isopropylacetanilide; Croptex; Isopropyl-2-chloroacetanilide; Kartex a; N-Isopropyl-2-chloroacetanilide; N-isopropyl-a-chloroacetanilide; N-isopropyl-alpha-chloroacetanilide; N-Methylethyl-N-chloroacidobenzene; Nitacid; Niticid; Portman propachlor 50FL; Prolex; Prolexpropaclor; Propachlor and atrazine; Propachlore; Ramrod; Ramrod 65; Ramrod flowable; Ramrod-atrazine; Satecid; Sentinel; Tripart granular; Tripart sentinel

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Amide; Chloroacetanilide; Food Toxin; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

 14 14  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  4   9   1  10  -1  12   1  13  -1
M  END
> <DATABASE_ID>
T3D0102

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

> <INCHI_KEY>
InChIKey=ZXVONLUNISGICL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.556896171389457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.027671312

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4,6-dinitrophenol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0630702623333335

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
198.1329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449391805823027

> <JCHEM_PKA_STRONGEST_BASIC>
-7.777521249506401

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
47.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinitro

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0102

> <NAME>
4,6-Dinitro-o-cresol

> <CAS>
534-52-1

> <SYNONYMS>
2, 4-Dinitro-o-cresol; 2,4-bis(hydroxy(oxido)amino)-6-methylphenol; 2,4-Dinitro-6-methylphenol; 2,4-Dinitro-o-cresol; 2-Methyl-4,6-dinitrophenol; 3, 5-Dinitro-2-hydroxytoluene; 3,5-Dinitro-2-hydroxytoluene; 4,6-Dinitro-2-methylphenol; 4,6-Dinitro-O-cresol; 4,6-DNOC; 6-Methyl-2,4-dinitrophenol; Antinonin; Antinonnin; Arborol; Capsine; Degrassan; Dekryll; Dekrysil; Detal; Detol; Dillex; Dinitro; Dinitro-o-cresol; Dinitrocresol; Dinitrodendtroxal; Dinitrol; Dinitromethyl cyclohexyltrienol; Dinitrosol; Dinoc; Dinok; Dinurania; Ditrosol; DNOC; Effusan; Elgetol; Elgetol 30; Elgetox; Elipol; Extrar; Flavin-samdoz; Hedolit; Hedolite; Krenite; Kreozan; Kresamone; Kresonite-e; Krezotol 50; Lipan; Neudorff DN 50; Nitrador; Nitrofan; Prokarbol; Rafex; Rafex 35; Raphatox; Sandolin; Selinon; Sinox; Trifocide; Trifrina; Winterwash

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Nitrite; Pollutant; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1094

> <DATABASE_NAME>
t3db

> <SMILES>
O=[Br](=O)O[Ba]O[Br](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2BrHO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2

> <INCHI_KEY>
InChIKey=VEASZGAADGZARC-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.809289498183446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.711404299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
BaBr2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(bromyloxy)bario bromate

> <JCHEM_LOGP>
0.807

> <JCHEM_MASS>
393.131

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.54578350504473

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
25.942400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(bromyloxy)bario bromate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1094

> <NAME>
Barium bromate

> <CAS>
13967-90-3

> <SYNONYMS>
Barium bromic acid; Bromic acid, barium salt

> <TYPES>
Inorganic Compound; Barium Compound; Bromate Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 11271416502D          

 82 76  0  0  0  0            999 V2000
  -14.8139    1.8150    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
  -12.6925    1.8150    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
  -10.4532    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0243    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3098    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5953    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8809    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8155   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1010   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3865   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6721   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9576   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2431   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0997   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3852   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6708   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9563   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2418   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5274   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8129   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0984   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6695   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3839   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0984   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8142   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2431   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9576   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6721   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3865   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1010   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8155   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5300   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8155   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1097

> <DATABASE_NAME>
t3db

> <SMILES>
[CaH2].[BaH2].CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/4C18H36O2.Ba.Ca.4H/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h4*2-17H2,1H3,(H,19,20);;;;;;

> <INCHI_KEY>
InChIKey=YSVUBLFZIOGXCN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
230

> <JCHEM_AVERAGE_POLARIZABILITY>
38.635591048723384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
1318.98525414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C72H148BaCaO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrakis(octadecanoic acid) barium dihydride calcium dihydride

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MASS>
1319.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrakis(stearic acid) barium dihydride calcium dihydride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1097

> <NAME>
Barium cadmium stearate

> <CAS>
1191-79-3

> <SYNONYMS>
Barium cadmium stearic acid; Barium cadmium tetrastearate; Cadmium barium stearate; Octadecanoic acid, barium cadmium salt (4:1:1); Stearic acid, barium cadmium salt (4:1:1)

> <TYPES>
Inorganic Compound; Cadmium Compound; Barium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205032D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1100

> <DATABASE_NAME>
t3db

> <SMILES>
O=[Cl](=O)O[Ba]O[Cl](=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2ClHO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2

> <INCHI_KEY>
InChIKey=ISFLYIRWQDJPDR-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.353425315219038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.812434419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
BaCl2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(chloryloxy)bario chlorate

> <JCHEM_LOGP>
0.2057999999999999

> <JCHEM_MASS>
304.229

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
20.744600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(chloryloxy)bario chlorate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1100

> <NAME>
Barium chlorate

> <CAS>
13477-00-4

> <SYNONYMS>
Ba chlorate; Barium chlorate monohydrate; Barium chloric acid; Chloric acid, barium salt

> <TYPES>
Inorganic Compound; Barium Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

 15 15  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  6   1  -1   2   1  10   1  11  -1  13   1  14  -1
M  END
> <DATABASE_ID>
T3D0103

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

> <INCHI_KEY>
InChIKey=UATJOMSPNYCXIX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.994547513725417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
213.002184843

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H3N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.7931983839999999

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
213.1045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.22658533625036

> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998

> <JCHEM_REFRACTIVITY>
48.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trinitrobenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0103

> <NAME>
1,3,5-Trinitrobenzene

> <CAS>
99-35-4

> <SYNONYMS>
1,3, 5-Trinitrobenzene; 1,3,5-Trinitrobenzol; 2,4,6-trinitrobenzene; Benzite; S-trinitrobenzene; SYM-trinitrobenzene; Symmetric trinitrobenzene; SYN-trinitrobenzene; TNB; Trinitrobenzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Explosive Agent; Nitrite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204052D          

 20 24  0  0  0  0            999 V2000
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0010

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

> <INCHI_KEY>
InChIKey=FTOVXSOBNPWTSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.453549116854276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MASS>
252.3093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.17280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo(B)fluoranthene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0010

> <NAME>
Benzo[b]fluoranthene

> <CAS>
205-99-2

> <SYNONYMS>
2, 3-Benzofluoranthene; 2,3-Benzfluoranthene; 2,3-Benzofluoranthene; 2,3-Benzofluoranthrene; 3,4-Benz(e)acephenanthrylene; 3,4-Benzfluoranthene; 3,4-Benzofluoranthene; 3,4-Benzofluoranthrene; 3,{4-Benz[e]acephenanthrylene}; 4,5-Benzofluoranthene; b(b)F; Benz(e)acephenanthrylene; Benzo(b)fluoranthene; Benzo(e)fluoranthene; Benzo[b]fluoranthene solution; Benzo[e]acephenanthrylene; Benzo[e]fluoranthene; Benz[b]fluoranthene; BF

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205042D          

 14 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1104

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)NC1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10AsNO4/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)14/h2-5H,1H3,(H,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=LTGKKKITNWDUCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.704475882964694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
258.98257923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10AsNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-acetamidophenyl)arsonic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.25390000000000024

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
259.0909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.824331444740066

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.508234123287247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.408424486348401

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
46.9094

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arsacetin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1104

> <NAME>
Barium ferrate

> <CAS>
13773-23-4

> <SYNONYMS>
(4-(acetylamino)Phenyl)arsonic acid; 4-Acetamidophenylarsonic acid; Barium ferric acid; N-Acetylarsanilic acid

> <TYPES>
Inorganic Compound; Arsenic Compound; Organic Compound; Amine; Barium Compound; Amide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

  7  5  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
    2.8286    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  3   1   2   2  -1   6  -1
M  END
> <DATABASE_ID>
T3D1116

> <DATABASE_NAME>
t3db

> <SMILES>
[Ba++].[O-]C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4.Ba/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2

> <INCHI_KEY>
InChIKey=GXUARMXARIJAFV-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.457559032501395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
225.884899761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2BaO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion oxalate

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MASS>
225.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110222978861222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
36.11280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion oxalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1116

> <NAME>
Barium oxalate

> <CAS>
516-02-9

> <SYNONYMS>
Barium oxalic acid; Ethanedioic acid, barium salt (1:1)

> <TYPES>
Inorganic Compound; Organic Compound; Barium Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0104

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
InChIKey=MVPPADPHJFYWMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.062295432709258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
112.007977867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5Cl

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorobenzene

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.5772904923333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
112.557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0104

> <NAME>
Chlorobenzene

> <CAS>
108-90-7

> <SYNONYMS>
6-Chlorobenzene-1,2,4-triol; 6-Chlorohydroxyquinol; Abluton T30; Benzene chloride; Chlorbenzene; Chlorbenzol; Chloro-Benzene; Chlorobenzen; Chlorobenzol; Clorobenzene; MCB; Mono-Chlorobenzene; Monochlorbenzene; Monochlorbenzol; Monochlorobenzene; Monoclorobenzene; PhCl; Phenyl Chloride; Tetrosin SP

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Solvent; Pesticide; Pollutant; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205042D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1118

> <DATABASE_NAME>
t3db

> <SMILES>
O=[Cl](=O)(=O)O[Ba]O[Cl](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2ClHO4/c;2*2-1(3,4)5/h;2*(H,2,3,4,5)/q+2;;/p-2

> <INCHI_KEY>
InChIKey=OOULUYZFLXDWDQ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.686602210281887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
335.802263663

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
BaCl2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(perchloryloxy)bario perchlorate

> <JCHEM_LOGP>
-0.4970000000000001

> <JCHEM_MASS>
336.228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
120.88

> <JCHEM_REFRACTIVITY>
23.63040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(perchloryloxy)bario perchlorate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1118

> <NAME>
Barium perchlorate

> <CAS>
13465-95-7

> <SYNONYMS>
Barium diperchlorate; Barium perchlorate solution; Barium perchlorate, anhydrous; Barium perchloric acid; Perchloric acid, barium salt

> <TYPES>
Inorganic Compound; Barium Compound; Perchlorate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205042D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1119

> <DATABASE_NAME>
t3db

> <SMILES>
O=[Mn](=O)(=O)O[Ba]O[Mn](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2Mn.8O

> <INCHI_KEY>
InChIKey=OEXINXUPPPQPLY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.271305127512182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
375.740657521

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
BaMn2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexaoxo-2,4-dioxa-1,5-dimangana-3-barapentane

> <JCHEM_LOGP>
-3.266

> <JCHEM_MASS>
375.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044017342125435

> <JCHEM_POLAR_SURFACE_AREA>
120.88

> <JCHEM_REFRACTIVITY>
11.357800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hexaoxo-2,4-dioxa-1,5-dimangana-3-barapentane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1119

> <NAME>
Barium permanganate

> <CAS>
7787-36-2

> <SYNONYMS>
Barium manganate(vII); Barium permanganic acid; Permanganic acid (hmno4), barium salt; Permanganic acid, barium salt

> <TYPES>
Inorganic Compound; Barium Compound; Manganese Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205042D          

 39 39  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1128

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1=CC=C(OC1=O)C(C)C(O)C(\C)=C\C\C=C(/C)C\C(C)=C\C(\C)=C\CC(O)C(C)C(O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+

> <INCHI_KEY>
InChIKey=OTNYCNDIGKWKTO-RCXJYNBZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
62.630550115522205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
540.381474774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H52O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.684889255333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
540.7737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.442136127291093

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903658069890536

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8830414426204145

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
168.65380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1128

> <NAME>
Manganese chloride

> <CAS>
7773-01-5

> <SYNONYMS>
Hyperchloride of managnese; Manganese dichloride; Manganese(II) chloride; Manganous chloride; MnCl2

> <TYPES>
Inorganic Compound; Organic Compound; Manganese Compound; Ester; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 08261423172D          

 46 43  0  0  0  0            999 V2000
    0.6751    4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    3.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -3.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    0.8575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.8575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7553    2.8843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7553   -2.8843    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2954    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -0.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    1.4811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.4811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.0000    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
    6.1944    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7816    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018   -5.7816    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 21 17  1  0  0  0  0
 22 14  2  0  0  0  0
 22 18  1  0  0  0  0
 23  5  2  0  0  0  0
 23 13  1  0  0  0  0
 24  6  2  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26  4  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  2  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  1  0  0  0  0
 42 38  2  0  0  0  0
 42 40  1  0  0  0  0
M  CHG  8  28  -1  30  -1  31  -1  32  -1  33  -1  43   2  44   1  45   1
M  CHG  1  46   1
M  END
> <DATABASE_ID>
T3D1137

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].[Na+].[Mn++].CC1=C([O-])C(CN(CCN(CC([O-])=O)CC2=C(COP(O)([O-])=O)C=NC(C)=C2[O-])CC([O-])=O)=C(COP(O)(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5

> <INCHI_KEY>
InChIKey=BENFPBJLMUIGGD-UHFFFAOYSA-I

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09741832997964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
757.007258277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27MnN4Na3O14P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion trisodium 2-({2-[(carboxylatomethyl)({5-[(hydrogen phosphonatooxy)methyl]-2-methyl-3-oxidopyridin-4-yl}methyl)amino]ethyl}({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino)acetate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-1.9478399173333325

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
757.3231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.024945123967866

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.441270538958376

> <JCHEM_PKA_STRONGEST_BASIC>
-6.387918922503165

> <JCHEM_POLAR_SURFACE_AREA>
294.99

> <JCHEM_REFRACTIVITY>
185.26330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion trisodium 2-({2-[(carboxylatomethyl)({5-[(hydrogen phosphonatooxy)methyl]-2-methyl-3-oxidopyridin-4-yl}methyl)amino]ethyl}({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino)acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1137

> <NAME>
Mangafodipir

> <CAS>
140678-14-4

> <SYNONYMS>
Mangafodipir trisodium; Teslascan

> <TYPES>
Organic Compound; Amine; Manganese Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09041413272D          

 41 48  0  0  0  0            999 V2000
   -2.4812   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -2.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -0.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -0.8702    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.8712    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8665    0.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -2.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    0.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    2.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859    0.0810    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  2  2  0  0  0  0
  4  3  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
  6  5  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 18 17  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 20 19  1  0  0  0  0
 27 19  2  0  0  0  0
 29 20  2  0  0  0  0
 22 21  1  0  0  0  0
 28 21  2  0  0  0  0
 30 22  2  0  0  0  0
 24 23  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 37 25  1  0  0  0  0
 33 26  1  0  0  0  0
 38 26  1  0  0  0  0
 34 27  1  0  0  0  0
 37 27  1  0  0  0  0
 35 28  1  0  0  0  0
 38 28  1  0  0  0  0
 34 29  1  0  0  0  0
 39 29  1  0  0  0  0
 35 30  1  0  0  0  0
 40 30  1  0  0  0  0
 36 31  1  0  0  0  0
 39 31  1  0  0  0  0
 36 32  1  0  0  0  0
 40 32  1  0  0  0  0
M  CHG  3  34  -1  35  -1  41   2
M  END
> <DATABASE_ID>
T3D1147

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn++].N1C2=C3C=CC=CC3=C1NC1=C3C=CC=CC3=C(NC3=C4C=CC=CC4=C(N3)NC3=C4C=CC=CC4=C(N2)[N-]3)[N-]1

> <INCHI_IDENTIFIER>
InChI=1S/C32H22N8.Mn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16,33,36-40H;/q-2;+2

> <INCHI_KEY>
InChIKey=LRCHRAOPRIWQNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
59.48903417614524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
573.13479238

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H22MnN8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1(36),3,5,7,9,12,14,16,18,21,23,25,27,30,32,34-hexadecaene-37,39-diide

> <JCHEM_LOGP>
8.280873208

> <JCHEM_MASS>
573.5087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.791206697394973

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.220223589936026

> <JCHEM_POLAR_SURFACE_AREA>
120.51999999999998

> <JCHEM_REFRACTIVITY>
151.54459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion 2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1³,¹⁰.1¹²,¹⁹.1²¹,²⁸.0⁴,⁹.0¹³,¹⁸.0²²,²⁷.0³¹,³⁶]tetraconta-1(36),3,5,7,9,12,14,16,18,21,23,25,27,30,32,34-hexadecaene-37,39-diide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1147

> <NAME>
Manganese phthalocyanine

> <CAS>
14325-24-7

> <SYNONYMS>
Manganese(II) phthalocyanine; Phthalocyanine manganese; Phthalocyanine, manganese

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Manganese Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400512D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1157

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)

> <INCHI_KEY>
InChIKey=RGHNJXZEOKUKBD-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.825475885169475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
196.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6-pentahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
196.1553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
38.270999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium gluconate anhydrous

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1157

> <NAME>
D-Gluconic acid Mn(II) salt

> <CAS>
6485-39-8

> <SYNONYMS>
D-Gluconate mn(II) salt; D-Gluconic acid mn(II) salt; Gluconic acid (manganese[2:1] salt)

> <TYPES>
Organic Compound; Manganese Compound; Organometallic; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205052D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1158

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Mn]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Mn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=UOGMEBQRZBEZQT-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.217201478724615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
172.964658316

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6MnO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)manganio acetate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.5634000000000001

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
173.0261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1158

> <NAME>
Manganous acetate

> <CAS>
638-38-0

> <SYNONYMS>
Acetic acid, manganese(2+) salt; Diacetylmanganese; Manganese acetate; Manganese di(acetate); Manganese diacetate; Manganese(2+) acetate; Manganese(II) acetate; Manganous acetic acid

> <TYPES>
Organic Compound; Manganese Compound; Organometallic; Pollutant; Food Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204342D          

 14 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mn  0  1  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.6147    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.2103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    0.9972    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2648    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  4   1   3   6  -1  10  -1  13  -1
M  END
> <DATABASE_ID>
T3D1159

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Mn/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3

> <INCHI_KEY>
InChIKey=XMLHTAFIAXPIDG-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.229974277708166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
243.94157715

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5MnO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
244.0377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manganese(3+) ion citrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1159

> <NAME>
Manganese citrate

> <CAS>
5968-88-7

> <SYNONYMS>
Citric acid, manganese(3+) salt (1:1); Manganese citric acid

> <TYPES>
Organic Compound; Manganese Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205052D          

 20 18  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 U   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720    0.0000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13  8  1  0  0  0  0
 17  8  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1183

> <DATABASE_NAME>
t3db

> <SMILES>
O=[U]=O.CC(=O)O[Zn](OC(C)=O)(OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/4C2H4O2.2O.U.Zn/c4*1-2(3)4;;;;/h4*1H3,(H,3,4);;;;/q;;;;;;;+4/p-4

> <INCHI_KEY>
InChIKey=GWVOTLSLVURWPV-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.62123859841623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
570.022975765

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12O10UZn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dioxouranium; tris(acetyloxy)zincio acetate

> <JCHEM_LOGP>
-0.07080000000000011

> <JCHEM_MASS>
571.613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.252090238002007

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
46.86440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tris(acetyloxy)zincio acetate; uranium dioxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1183

> <NAME>
Uranyl zinc acetate

> <CAS>
10138-94-0

> <SYNONYMS>
Uranate(2-), bis(acetato-kappaO)dioxo-, zinc (1:1); Uranyl zinc acetic acid; Zinc bis(acetato-o)dioxouranate

> <TYPES>
Organic Compound; Zinc Compound; Uranium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound; Radioactive

$$$$

  Mrv0541 02241205052D          

120126  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  0  0  0  0  1  0  0  0  0  0  0
    2.2393    0.0000    0.0000 Cu  0  0  0  0  0  1  0  0  0  0  0  0
    4.4786    0.0000    0.0000 Cu  0  0  0  0  0  1  0  0  0  0  0  0
    6.7179    0.0000    0.0000 Cu  0  0  0  0  0  1  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 Cu  0  0  0  0  0  1  0  0  0  0  0  0
    2.2393   -3.3000    0.0000 Cu  0  0  0  0  0  1  0  0  0  0  0  0
    6.5041   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6475   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9124   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9124   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6269   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6269   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9124   -3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.6269   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6269   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3413   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0558   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0558   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3413   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7690   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7690   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4834   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -9.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8165  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8165   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5310  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5310  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8165   -9.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5310   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5310   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2455   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9599   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9599   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2455   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1020   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2248  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5103  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2248   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9392  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2248   -9.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9392   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9392   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6537   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6537   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5103   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7958   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0814   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0814   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7958   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5103   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
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110111  1  0  0  0  0
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109114  1  0  0  0  0
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118119  1  0  0  0  0
119120  2  0  0  0  0
115120  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1184

> <DATABASE_NAME>
t3db

> <SMILES>
[CuH].[CuH].[CuH].[CuH].[CuH].[CuH].C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/6C18H15P.6Cu.6H/c6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;;;;;;;;/h6*1-15H;;;;;;;;;;;;

> <INCHI_KEY>
InChIKey=PYHLOCIDGQNZFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.658520829641436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
1956.171378618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C108H96Cu6P6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexakis(triphenylphosphane) hexakis(λ¹-copper)

> <JCHEM_LOGP>
5.106599999999999

> <JCHEM_MASS>
1961.036

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
18

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.076576615842068

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.62290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexakis(triphenylphosphine) hexakis(λ¹-copper)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1184

> <NAME>
Stryker's reagent

> <CAS>
33636-93-0

> <SYNONYMS>
hexameric copper hydride ligated with triphenylphosphine; Osborn complex

> <TYPES>
Inorganic Compound; Copper Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

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    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0110

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C1=CC=CC3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

> <INCHI_KEY>
InChIKey=GVEPBJHOBDJJJI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.225060312843713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
fluoranthene

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.283927480666667

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
202.2506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.72260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoranthene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0110

> <NAME>
Fluoranthene

> <CAS>
206-44-0

> <SYNONYMS>
1,2-(1, 8-Naphthylene)benzene; 1,2-(1,8-Naphthalene)benzene; 1,2-(1,8-Naphthalenediyl)benzene; 1,2-(1,8-Naphthylene)benzene; 1,2-Benzacenaphthene; Benzacenaphthylene; Benzo(JK)fluorene; Benzo[j,k]fluorene; Benzo[jk]fluorene; Fluoranthrene; Fluroanthene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205052D          

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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  CHG  6   1   2   2   2  14  -1  27  -1  40  -1  53  -1
M  END
> <DATABASE_ID>
T3D1186

> <DATABASE_NAME>
t3db

> <SMILES>
[Cu++].[Cu++].CC(=O)OC1=CC=CC=C1C([O-])=O.CC(=O)OC1=CC=CC=C1C([O-])=O.CC(=O)OC1=CC=CC=C1C([O-])=O.CC(=O)OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/4C9H8O4.2Cu/c4*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h4*2-5H,1H3,(H,11,12);;/q;;;;2*+2/p-4

> <INCHI_KEY>
InChIKey=BXBJCCCIFADZBU-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.510063019175604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
841.996937006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H28Cu2O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicopper(2+) ion tetrakis(2-(acetyloxy)benzoate)

> <JCHEM_LOGP>
1.238089698333333

> <JCHEM_MASS>
843.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144798751338897

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
55.2837

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dicopper(2+) ion tetraacetylsalicylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1186

> <NAME>
Copper aspirinate

> <CAS>
23642-01-5

> <SYNONYMS>
Copper aspirinic acid; Copper, tetrakis(mu-salicylato)di-, tetracetate; Cupric aspirin complex; Cupric aspirinate; Tetrakis(mu-(2-acetoxybenzoato-O1:O1'))dicopper; Tetrakis-mu-acetylsalicylato-dicopper(II)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09031416272D          

 19 18  0  0  0  0            999 V2000
    1.9866    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    3.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    2.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576    1.4749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.7009    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.2723    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  3   9  -1  18  -1  19   2
M  END
> <DATABASE_ID>
T3D1187

> <DATABASE_NAME>
t3db

> <SMILES>
[Cu++].[O-]C(=O)C1=CC=CC=C1.[O-]C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O2.Cu/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=YEOCHZFPBYUXMC-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
11.523787293018453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
304.987509887

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10CuO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
copper(2+) ion dibenzoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.630828724

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
305.773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
44.1513

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion dibenzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1187

> <NAME>
Copper benzoate

> <CAS>
533-01-7

> <SYNONYMS>
Acide benzoique; Aromatic carboxylic acid; Benzenecarboxylic acid; Benzeneformic acid; Benzenemethanoic acid; Benzoesaeure; Benzoic acid, copper(2+) salt; Copper benzoic acid; Copper dibenzoate; Copper(II) benzoate; Cupric benzoate; Dracylic acid; e210; Phenylcarboxylic acid; Phenylformic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Copper Compound; Ester; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

  9  8  0  0  0  0            999 V2000
   -2.3228   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.4929    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1204

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)O[Cu]OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Cu/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=OPQARKPSCNTWTJ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.21720147872462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
180.956209759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6CuO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)cuprio acetate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.8634

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
181.634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cupric acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1204

> <NAME>
Copper(II) acetate

> <CAS>
142-71-2

> <SYNONYMS>
Copper acetate; Copper diacetate; Copper(2+) acetate; Copper(2+) diacetate; Copper(II) acetate monohydrate; Copper(II) acetic acid; Cupric acetate; Cupric diacetate

> <TYPES>
Organic Compound; Copper Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

  7  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7714    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  5  6  2  0  0  0  0
M  CHG  7   1   2   2  -1   3   1   4  -1   5  -1   6   1   7  -1
M  END
> <DATABASE_ID>
T3D1206

> <DATABASE_NAME>
t3db

> <SMILES>
[Cu++].[N-]=[N+]=[N-].[N-]=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/Cu.2N3/c;2*1-3-2/q+2;2*-1

> <INCHI_KEY>
InChIKey=SXHYOTRZGGGMEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
2.7030617402501784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
146.948045109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CuN6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion bis(2λ⁵-triaz-1-en-2-yn-1-ide)

> <JCHEM_LOGP>
0.07809129666666668

> <JCHEM_MASS>
147.586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.091567813652693

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
7.6

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion bis(azide)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1206

> <NAME>
Copper(II) azide

> <CAS>
14215-30-6

> <SYNONYMS>
Copper azide

> <TYPES>
Inorganic Compound; Copper Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0112

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=YLKFDHTUAUWZPQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.021025404997165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
130.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosodipropylamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.7972745216666663

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
130.1882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.302973892385477

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
38.5957

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosodipropylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0112

> <NAME>
n-Nitrosodi-n-propylamine

> <CAS>
621-64-7

> <SYNONYMS>
2-Oxo-1,1-dipropylhydrazine; Di-N-propylnitrosamine; Di-N-propylnitrosoamine; Dipropylnitrosamine; N,N-di-N-propylnitrosamine; N,N-dipropylnitrosamine; N-nitroso di-N-propylamine; N-nitroso(di-N-propyl)amine; N-nitroso-N-dipropylamine; N-Nitroso-N-propyl-1-propanamine; N-nitroso-N-propylpropan-1-amine; N-Nitrosodi-N-propylamine; N-nitrosodi-N-propylamine; N-nitrosodipropylamine; Nitrosodipropylamine; Nitrous dipropylamide

> <TYPES>
Organic Compound; Industrial By-product/Pollutant; Amine; Nitrite; Pollutant; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_ID>
T3D1212

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)O[Cu]O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Cu.2NO3/c;2*2-1(3)4/q+2;2*-1

> <INCHI_KEY>
InChIKey=XTVVROIMIGLXTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.643747296303776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
186.905236821

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CuN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrooxy)cuprio nitrate

> <JCHEM_LOGP>
0.5884

> <JCHEM_MASS>
187.556

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633171654086068

> <JCHEM_POLAR_SURFACE_AREA>
110.1

> <JCHEM_REFRACTIVITY>
18.517200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(nitrooxy)cuprio nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1212

> <NAME>
Copper(II) nitrate

> <CAS>
3251-23-8

> <SYNONYMS>
Copper dinitrate; Copper dinitrate trihydrate; Copper nitrate; Copper nitrate trihydrate; Copper(2+) nitrate; Copper(2+) nitrate trihydrate; Copper(II) nitrate trihydrate; Copper(II) nitric acid; Cu(NO3)2; Cupric dinitrate; Cupric nitrate; Cupric nitrate trihydrate; Gerhardite; Nitric acid, copper salt; Nitric acid, copper(2+) salt; Nitric acid, copper(2+) salt, trihydrate

> <TYPES>
Inorganic Compound; Nitrite; Copper Compound; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

 17 16  0  0  0  0            999 V2000
    2.9963   -1.6449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -2.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.3429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -2.4699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -3.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -2.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542   -2.4699    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    6.5686   -2.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -2.4699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956   -3.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9976   -2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120   -1.6449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4101   -2.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -1.3429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706   -1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16  5  2  0  0  0  0
 17 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1217

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)S(=O)(=O)O[Cu]OS(=O)(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/2CHF3O3S.Cu/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=SBTSVTLGWRLWOD-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.032897832823778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
360.833649421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2CuF6O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(trifluoromethanesulfonyloxy)cuprio trifluoromethanesulfonate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.6888

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
361.684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
31.535000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(trifluoromethanesulfonyloxy)cuprio trifluoromethanesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1217

> <NAME>
Copper(II) triflate

> <CAS>
34946-82-2

> <SYNONYMS>
Copper(II) triflic acid; Copper(II) trifluoromethanesulphonate

> <TYPES>
Inorganic Compound; Organic Compound; Copper Compound; Organofluoride; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205062D          

 19 21  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1221

> <DATABASE_NAME>
t3db

> <SMILES>
O[C@@H]1CCCC[C@H]1N1CCC(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=YSSBJODGIYRAMI-IAGOWNOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.647455075700837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
259.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.1857255909999993

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
259.3865

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596862582921208

> <JCHEM_PKA_STRONGEST_BASIC>
9.931595969338918

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
79.14940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1221

> <NAME>
Copper(II) hydroxide sulfate

> <CAS>
1332-03-2

> <SYNONYMS>
(+-)vesamicol; (+/-)-vesamicol; (-)-vesamicol; Copper(II) hydroxide sulfic acid; Copper(II) hydroxide sulphate; Copper(II) hydroxide sulphic acid; Lopac-V-100; Vesamicol

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Copper Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$
